# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2a886089-0fbb-486f-a270-2729cd8e3238/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 LaNb7O12 / P2_1/c (14) / materials id 29183](https://mdr.nims.go.jp/datasets/ac572dae-e887-4beb-953c-cccf722d1b5e)

## 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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.815162980000000,     0.000000000000000,    -0.002590900000000 ] # a  - [     0.000000000000000,     9.200268160000000,     0.000000000000000 ] # b  - [    -2.572427110000000,     0.000000000000000,    10.036883300000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.718887300000000,  0.226737910000000,  0.078861460000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.281112700000000,  0.726737910000000,  0.421138540000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.281112700000000,  0.773262090000000,  0.921138540000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.718887300000000,  0.273262090000000,  0.578861460000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.153211900000000,  0.265921300000000,  0.454362430000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.846788100000000,  0.765921300000000,  0.045637570000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.846788100000000,  0.734078700000000,  0.545637570000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.153211900000000,  0.234078700000000,  0.954362430000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.586784870000000,  0.272044270000000,  0.314020540000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.413215130000000,  0.772044270000000,  0.185979460000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.413215130000000,  0.727955730000000,  0.685979460000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.586784870000000,  0.227955730000000,  0.814020540000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.291802220000000,  0.229242560000000,  0.219996550000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.708197780000000,  0.729242560000000,  0.280003450000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.708197780000000,  0.770757440000000,  0.780003450000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.291802220000000,  0.270757440000000,  0.719996550000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.424352740000000,  0.254264170000000,  0.519058910000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.575647260000000,  0.754264170000000,  0.980941090000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.575647260000000,  0.745735830000000,  0.480941090000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.424352740000000,  0.245735830000000,  0.019058910000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.137919320000000,  0.740714260000000,  0.621981990000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.862080680000000,  0.240714260000000,  0.878018010000000 ]    mass: 15.999400  - 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symbol: O  # 41    coordinates: [  0.861564440000000,  0.003072240000000,  0.714936830000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.138435560000000,  0.503072240000000,  0.785063170000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.138435560000000,  0.996927760000000,  0.285063170000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.861564440000000,  0.496927760000000,  0.214936830000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.430228460000000,  0.998279540000000,  0.857367090000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.569771540000000,  0.498279540000000,  0.642632910000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.569771540000000,  0.001720460000000,  0.142632910000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.430228460000000,  0.501720460000000,  0.357367090000000 ]    mass: 15.999400  - symbol: Nb # 49    coordinates: [  0.420373850000000,  0.119909960000000,  0.684827360000000 ]    mass: 92.906380  - 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symbol: Nb # 68    coordinates: [  0.148693340000000,  0.628160870000000,  0.960741660000000 ]    mass: 92.906380  - symbol: Nb # 69    coordinates: [  0.716961190000000,  0.123647510000000,  0.267872780000000 ]    mass: 92.906380  - symbol: Nb # 70    coordinates: [  0.283038810000000,  0.623647510000000,  0.232127220000000 ]    mass: 92.906380  - symbol: Nb # 71    coordinates: [  0.283038810000000,  0.876352490000000,  0.732127220000000 ]    mass: 92.906380  - symbol: Nb # 72    coordinates: [  0.716961190000000,  0.376352490000000,  0.767872780000000 ]    mass: 92.906380  - symbol: Nb # 73    coordinates: [  0.000626680000000,  0.113579270000000,  0.838917480000000 ]    mass: 92.906380  - symbol: Nb # 74    coordinates: [  0.999373320000000,  0.613579270000000,  0.661082520000000 ]    mass: 92.906380  - symbol: Nb # 75    coordinates: [  0.999373320000000,  0.886420730000000,  0.161082520000000 ]    mass: 92.906380  - symbol: Nb # 76    coordinates: [  0.000626680000000,  0.386420730000000,  0.338917480000000 ]    mass: 92.906380  - symbol: La # 77    coordinates: [  0.335204670000000,  0.484354060000000,  0.549096550000000 ]    mass: 138.905470  - symbol: La # 78    coordinates: [  0.664795330000000,  0.984354060000000,  0.950903450000000 ]    mass: 138.905470  - symbol: La # 79    coordinates: [  0.664795330000000,  0.515645940000000,  0.450903450000000 ]    mass: 138.905470  - symbol: La # 80    coordinates: [  0.335204670000000,  0.015645940000000,  0.049096550000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.092468454214553,     0.000000000000000,     0.023699424545597 ] # a*  - [     0.000000000000000,     0.108692484024292,     0.000000000000000 ] # b*  - [     0.000023869612793,     0.000000000000000,     0.099638640098471 ] # c*unit_cell:  lattice:  - [    10.815162980000000,     0.000000000000000,    -0.002590900000000 ] # a  - [     0.000000000000000,     9.200268160000000,     0.000000000000000 ] # b  - [    -2.572427110000000,     0.000000000000000,    10.036883300000000 ] # c  points:  - 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