# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fb126717-7583-4966-8961-6e6c3c2700e1/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 LiNb13O33 / C2/m (12) / materials id 772535](https://mdr.nims.go.jp/datasets/dec5bba6-2da5-4686-9da4-6ad12b3af089)

## 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/m"  number: 12  Hall_symbol: "-C 2y"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:  - [    11.293611915000000,    -1.920231795000000,    -0.010916675000000 ] # a  - [    11.293611915000000,     1.920231795000000,    -0.010916675000000 ] # b  - [    -0.496317190000000,     0.000000000000000,    15.526390630000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Nb # 2    coordinates: [  0.929625470000000,  0.929625470000000,  0.770444260000000 ]    mass: 92.906380  - symbol: Nb # 3    coordinates: [  0.913280470000000,  0.913280470000000,  0.325293720000000 ]    mass: 92.906380  - symbol: Nb # 4    coordinates: [  0.864379420000000,  0.864379420000000,  0.530873390000000 ]    mass: 92.906380  - symbol: Nb # 5    coordinates: [  0.844246260000000,  0.844246260000000,  0.095290910000000 ]    mass: 92.906380  - symbol: Nb # 6    coordinates: [  0.774888790000000,  0.774888790000000,  0.862298230000000 ]    mass: 92.906380  - symbol: Nb # 7    coordinates: [  0.707507600000000,  0.707507600000000,  0.624660440000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 9    coordinates: [  0.292492400000000,  0.292492400000000,  0.375339560000000 ]    mass: 92.906380  - symbol: Nb # 10    coordinates: [  0.225111210000000,  0.225111210000000,  0.137701770000000 ]    mass: 92.906380  - symbol: Nb # 11    coordinates: [  0.155753740000000,  0.155753740000000,  0.904709090000000 ]    mass: 92.906380  - symbol: Nb # 12    coordinates: [  0.135620580000000,  0.135620580000000,  0.469126610000000 ]    mass: 92.906380  - symbol: Nb # 13    coordinates: [  0.086719530000000,  0.086719530000000,  0.674706280000000 ]    mass: 92.906380  - symbol: Nb # 14    coordinates: [  0.070374530000000,  0.070374530000000,  0.229555740000000 ]    mass: 92.906380  - symbol: O  # 15    coordinates: [  0.988789110000000,  0.988789110000000,  0.290948270000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.965466810000000,  0.965466810000000,  0.879962040000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.934101010000000,  0.934101010000000,  0.457093550000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.917893920000000,  0.917893920000000,  0.048511520000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.900778260000000,  0.900778260000000,  0.634693320000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.871450130000000,  0.871450130000000,  0.214286950000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.846535640000000,  0.846535640000000,  0.805389790000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.819332460000000,  0.819332460000000,  0.389758950000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.804481120000000,  0.804481120000000,  0.974443990000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.777836570000000,  0.777836570000000,  0.568424830000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.749585700000000,  0.749585700000000,  0.137798080000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.732703530000000,  0.732703530000000,  0.735672680000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.679832490000000,  0.679832490000000,  0.899192620000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.652157460000000,  0.652157460000000,  0.497141180000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.609607620000000,  0.609607620000000,  0.660921310000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.571326790000000,  0.571326790000000,  0.247412520000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.428673210000000,  0.428673210000000,  0.752587480000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.390392380000000,  0.390392380000000,  0.339078690000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.347842540000000,  0.347842540000000,  0.502858820000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.320167510000000,  0.320167510000000,  0.100807380000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.267296470000000,  0.267296470000000,  0.264327320000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.250414300000000,  0.250414300000000,  0.862201920000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.222163430000000,  0.222163430000000,  0.431575170000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.195518880000000,  0.195518880000000,  0.025556010000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.180667540000000,  0.180667540000000,  0.610241050000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.153464360000000,  0.153464360000000,  0.194610210000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.128549870000000,  0.128549870000000,  0.785713050000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.099221740000000,  0.099221740000000,  0.365306680000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.082106080000000,  0.082106080000000,  0.951488480000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.065898990000000,  0.065898990000000,  0.542906450000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.034533190000000,  0.034533190000000,  0.120037960000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.011210890000000,  0.011210890000000,  0.709051730000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.044274183831399,    -0.260385231252772,     0.001415270234557 ] # a*  - [     0.044274183831399,     0.260385231252772,     0.001415270234557 ] # b*  - [     0.000062258755083,     0.000000000000000,     0.064408459372272 ] # c*unit_cell:  lattice:  - [    22.587223829999999,     0.000000000000000,    -0.021833350000000 ] # a  - [     0.000000000000000,     3.840463590000000,     0.000000000000000 ] # b  - [    -0.496317190000000,     0.000000000000000,    15.526390630000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Nb # 3    coordinates: [  0.429625470000000,  0.500000000000000,  0.770444260000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 4    coordinates: [  0.413280470000000,  0.500000000000000,  0.325293720000000 ]    mass: 92.906380    reduced_to: 4  - symbol: Nb # 5    coordinates: [  0.364379420000000,  0.500000000000000,  0.530873390000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 6    coordinates: [  0.344246260000000,  0.500000000000000,  0.095290910000000 ]    mass: 92.906380    reduced_to: 6  - symbol: Nb # 7    coordinates: [  0.274888790000000,  0.500000000000000,  0.862298230000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 8    coordinates: [  0.207507600000000,  0.500000000000000,  0.624660440000000 ]    mass: 92.906380    reduced_to: 8  - symbol: Nb # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 10    coordinates: [  0.292492400000000,  0.000000000000000,  0.375339560000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 11    coordinates: [  0.225111210000000,  0.000000000000000,  0.137701770000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 12    coordinates: [  0.155753740000000,  0.000000000000000,  0.904709090000000 ]    mass: 92.906380    reduced_to: 12  - symbol: Nb # 13    coordinates: [  0.135620580000000,  0.000000000000000,  0.469126610000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.086719530000000,  0.000000000000000,  0.674706280000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 15    coordinates: [  0.070374530000000,  0.000000000000000,  0.229555740000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 16    coordinates: [  0.929625470000000,  0.000000000000000,  0.770444260000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 17    coordinates: [  0.913280470000000,  0.000000000000000,  0.325293720000000 ]    mass: 92.906380    reduced_to: 4  - symbol: Nb # 18    coordinates: [  0.864379420000000,  0.000000000000000,  0.530873390000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 19    coordinates: [  0.844246260000000,  0.000000000000000,  0.095290910000000 ]    mass: 92.906380    reduced_to: 6  - symbol: Nb # 20    coordinates: [  0.774888790000000,  0.000000000000000,  0.862298230000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 21    coordinates: [  0.707507600000000,  0.000000000000000,  0.624660440000000 ]    mass: 92.906380    reduced_to: 8  - symbol: Nb # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 23    coordinates: [  0.792492400000000,  0.500000000000000,  0.375339560000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 24    coordinates: [  0.725111210000000,  0.500000000000000,  0.137701770000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 25    coordinates: [  0.655753740000000,  0.500000000000000,  0.904709090000000 ]    mass: 92.906380    reduced_to: 12  - symbol: Nb # 26    coordinates: [  0.635620580000000,  0.500000000000000,  0.469126610000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 27    coordinates: [  0.586719530000000,  0.500000000000000,  0.674706280000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 28    coordinates: [  0.570374530000000,  0.500000000000000,  0.229555740000000 ]    mass: 92.906380    reduced_to: 15  - symbol: O  # 29    coordinates: [  0.488789110000000,  0.500000000000000,  0.290948270000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.465466810000000,  0.500000000000000,  0.879962040000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.434101010000000,  0.500000000000000,  0.457093550000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.417893920000000,  0.500000000000000,  0.048511520000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.400778260000000,  0.500000000000000,  0.634693320000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.371450130000000,  0.500000000000000,  0.214286950000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.346535640000000,  0.500000000000000,  0.805389790000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.319332460000000,  0.500000000000000,  0.389758950000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.304481120000000,  0.500000000000000,  0.974443990000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.277836570000000,  0.500000000000000,  0.568424830000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.249585700000000,  0.500000000000000,  0.137798080000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.232703530000000,  0.500000000000000,  0.735672680000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.179832490000000,  0.500000000000000,  0.899192620000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.152157460000000,  0.500000000000000,  0.497141180000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.109607620000000,  0.500000000000000,  0.660921310000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.071326790000000,  0.500000000000000,  0.247412520000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.428673210000000,  0.000000000000000,  0.752587480000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.390392380000000,  0.000000000000000,  0.339078690000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.347842540000000,  0.000000000000000,  0.502858820000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.320167510000000,  0.000000000000000,  0.100807380000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.267296470000000,  0.000000000000000,  0.264327320000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.250414300000000,  0.000000000000000,  0.862201920000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.222163430000000,  0.000000000000000,  0.431575170000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.195518880000000,  0.000000000000000,  0.025556010000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.180667540000000,  0.000000000000000,  0.610241050000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.153464360000000,  0.000000000000000,  0.194610210000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.128549870000000,  0.000000000000000,  0.785713050000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.099221740000000,  0.000000000000000,  0.365306680000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.082106080000000,  0.000000000000000,  0.951488480000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.065898990000000,  0.000000000000000,  0.542906450000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.034533190000000,  0.000000000000000,  0.120037960000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.011210890000000,  0.000000000000000,  0.709051730000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.988789110000000,  0.000000000000000,  0.290948270000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 63    coordinates: [  0.965466810000000,  0.000000000000000,  0.879962040000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 64    coordinates: [  0.934101010000000,  0.000000000000000,  0.457093550000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 65    coordinates: [  0.917893920000000,  0.000000000000000,  0.048511520000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 66    coordinates: [  0.900778260000000,  0.000000000000000,  0.634693320000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 67    coordinates: [  0.871450130000000,  0.000000000000000,  0.214286950000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 68    coordinates: [  0.846535640000000,  0.000000000000000,  0.805389790000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 69    coordinates: [  0.819332460000000,  0.000000000000000,  0.389758950000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 70    coordinates: [  0.804481120000000,  0.000000000000000,  0.974443990000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 71    coordinates: [  0.777836570000000,  0.000000000000000,  0.568424830000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 72    coordinates: [  0.749585700000000,  0.000000000000000,  0.137798080000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 73    coordinates: [  0.732703530000000,  0.000000000000000,  0.735672680000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 74    coordinates: [  0.679832490000000,  0.000000000000000,  0.899192620000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 75    coordinates: [  0.652157460000000,  0.000000000000000,  0.497141180000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 76    coordinates: [  0.609607620000000,  0.000000000000000,  0.660921310000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 77    coordinates: [  0.571326790000000,  0.000000000000000,  0.247412520000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 79    coordinates: [  0.928673210000000,  0.500000000000000,  0.752587480000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 80    coordinates: [  0.890392380000000,  0.500000000000000,  0.339078690000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 81    coordinates: [  0.847842540000000,  0.500000000000000,  0.502858820000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 82    coordinates: [  0.820167510000000,  0.500000000000000,  0.100807380000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 83    coordinates: [  0.767296470000000,  0.500000000000000,  0.264327320000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 84    coordinates: [  0.750414300000000,  0.500000000000000,  0.862201920000000 ]    mass: 15.999400    reduced_to: 51  - 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