# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/81a09695-3407-4580-948d-cb5fbed2779d/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 La3Zn3Ge2SbO14 / C2 (5) / materials id 672262](https://mdr.nims.go.jp/datasets/848dff6a-ec06-457e-94c6-acc1fb67a62d)

## 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"  number: 5  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,   2 ]primitive_cell:  lattice:  - [     7.182838795000000,    -4.146936670000000,     0.007004940000000 ] # a  - [     7.182838795000000,     4.146936670000000,     0.007004940000000 ] # b  - [    -0.005145690000000,     0.000000000000000,     5.232348150000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.005978370000000,  0.416545690000000,  0.500006300000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.583454310000000,  0.994021630000000,  0.499993700000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.428539190000000,  0.571460810000000,  0.500000000000000 ]    mass: 138.905470  - symbol: Zn # 4    coordinates: [  0.006046280000000,  0.757801860000000,  0.000035600000000 ]    mass: 65.380000  - symbol: Zn # 5    coordinates: [  0.242198140000000,  0.993953720000000,  0.999964400000000 ]    mass: 65.380000  - symbol: Zn # 6    coordinates: [  0.769828520000000,  0.230171480000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Ge # 7    coordinates: [  0.672681100000000,  0.660667220000000,  0.950172220000000 ]    mass: 72.640000  - symbol: Ge # 8    coordinates: [  0.339332780000000,  0.327318900000000,  0.049827780000000 ]    mass: 72.640000  - symbol: Sb # 9    coordinates: [  0.005992860000000,  0.994007140000000,  0.500000000000000 ]    mass: 121.760000  - symbol: O  # 10    coordinates: [  0.685729120000000,  0.464191400000000,  0.797457500000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.780382050000000,  0.076283070000000,  0.720195040000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.672655000000000,  0.660655820000000,  0.285412860000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.476217670000000,  0.844093270000000,  0.797429020000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.339344180000000,  0.327345000000000,  0.714587140000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.231581240000000,  0.850621700000000,  0.279724610000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.535808600000000,  0.314270880000000,  0.202542500000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.088259550000000,  0.137344150000000,  0.720226310000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.326291750000000,  0.143878510000000,  0.202518530000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.856121490000000,  0.673708250000000,  0.797481470000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.923716930000000,  0.219617950000000,  0.279804960000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.155906730000000,  0.523782330000000,  0.202570980000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.862655850000000,  0.911740450000000,  0.279773690000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.149378300000000,  0.768418760000000,  0.720275390000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.069610294025812,    -0.120570927358773,     0.000068457408337 ] # a*  - [     0.069610294025812,     0.120570927358773,     0.000068457408337 ] # b*  - [    -0.000186385125398,     0.000000000000000,     0.191118597664401 ] # c*unit_cell:  lattice:  - [    14.365677590000001,     0.000000000000000,     0.014009880000000 ] # a  - [     0.000000000000000,     8.293873339999999,     0.000000000000000 ] # b  - [    -0.005145690000000,     0.000000000000000,     5.232348150000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.711262030000000,  0.705283660000000,  0.500006300000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.288737970000000,  0.705283660000000,  0.499993700000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.000000000000000,  0.571460810000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.211262030000000,  0.205283660000000,  0.500006300000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 5    coordinates: [  0.788737970000000,  0.205283660000000,  0.499993700000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 6    coordinates: [  0.500000000000000,  0.071460810000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: Zn # 7    coordinates: [  0.881924070000000,  0.875877790000000,  0.000035600000000 ]    mass: 65.380000    reduced_to: 7  - symbol: Zn # 8    coordinates: [  0.118075930000000,  0.875877790000000,  0.999964400000000 ]    mass: 65.380000    reduced_to: 8  - symbol: Zn # 9    coordinates: [  0.000000000000000,  0.230171480000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 10    coordinates: [  0.381924070000000,  0.375877790000000,  0.000035600000000 ]    mass: 65.380000    reduced_to: 7  - symbol: Zn # 11    coordinates: [  0.618075930000000,  0.375877790000000,  0.999964400000000 ]    mass: 65.380000    reduced_to: 8  - symbol: Zn # 12    coordinates: [  0.500000000000000,  0.730171480000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Ge # 13    coordinates: [  0.166674160000000,  0.493993060000000,  0.950172220000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 14    coordinates: [  0.833325840000000,  0.493993060000000,  0.049827780000000 ]    mass: 72.640000    reduced_to: 14  - symbol: Ge # 15    coordinates: [  0.666674160000000,  0.993993060000000,  0.950172220000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 16    coordinates: [  0.333325840000000,  0.993993060000000,  0.049827780000000 ]    mass: 72.640000    reduced_to: 14  - symbol: Sb # 17    coordinates: [  0.000000000000000,  0.994007140000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 18    coordinates: [  0.500000000000000,  0.494007140000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.074960260000000,  0.389231140000000,  0.797457500000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.928332560000000,  0.147950510000000,  0.720195040000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.166655410000000,  0.494000410000000,  0.285412860000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.160155470000000,  0.683937800000000,  0.797429020000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.833344590000000,  0.494000410000000,  0.714587140000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.041101470000000,  0.809520230000000,  0.279724610000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.925039740000000,  0.389231140000000,  0.202542500000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.612801850000000,  0.524542300000000,  0.720226310000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.735085130000000,  0.408793380000000,  0.202518530000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.264914870000000,  0.408793380000000,  0.797481470000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.071667440000000,  0.147950510000000,  0.279804960000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.839844530000000,  0.683937800000000,  0.202570980000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.387198150000000,  0.524542300000000,  0.279773690000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.958898530000000,  0.809520230000000,  0.720275390000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.574960260000000,  0.889231140000000,  0.797457500000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.428332560000000,  0.647950510000000,  0.720195040000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 35    coordinates: [  0.666655410000000,  0.994000410000000,  0.285412860000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.660155470000000,  0.183937800000000,  0.797429020000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.333344590000000,  0.994000410000000,  0.714587140000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.541101470000000,  0.309520230000000,  0.279724610000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.425039740000000,  0.889231140000000,  0.202542500000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.112801850000000,  0.024542300000000,  0.720226310000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.235085130000000,  0.908793380000000,  0.202518530000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.764914870000000,  0.908793380000000,  0.797481470000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.571667440000000,  0.647950510000000,  0.279804960000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.339844530000000,  0.183937800000000,  0.202570980000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 45    coordinates: [  0.887198150000000,  0.024542300000000,  0.279773690000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 46    coordinates: [  0.458898530000000,  0.309520230000000,  0.720275390000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [    14.365677590000001,     0.000000000000000,     0.014009880000000 ] # a  - [     0.000000000000000,     8.293873339999999,     0.000000000000000 ] # b  - [    -0.010291380000000,     0.000000000000000,    10.464696300000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.711262030000000,  0.705283660000000,  0.250003150000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.711262030000000,  0.705283660000000,  0.750003150000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.288737970000000,  0.705283660000000,  0.249996850000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.288737970000000,  0.705283660000000,  0.749996850000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 5    coordinates: [  0.000000000000000,  0.571460810000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.000000000000000,  0.571460810000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 7    coordinates: [  0.211262030000000,  0.205283660000000,  0.250003150000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 8    coordinates: [  0.211262030000000,  0.205283660000000,  0.750003150000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 9    coordinates: [  0.788737970000000,  0.205283660000000,  0.249996850000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 10    coordinates: [  0.788737970000000,  0.205283660000000,  0.749996850000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 11    coordinates: [  0.500000000000000,  0.071460810000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 12    coordinates: [  0.500000000000000,  0.071460810000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: Zn # 13    coordinates: [  0.881924070000000,  0.875877790000000,  0.000017800000000 ]    mass: 65.380000    reduced_to: 13  - symbol: Zn # 14    coordinates: [  0.881924070000000,  0.875877790000000,  0.500017800000000 ]    mass: 65.380000    reduced_to: 13  - symbol: Zn # 15    coordinates: [  0.118075930000000,  0.875877790000000,  0.499982200000000 ]    mass: 65.380000    reduced_to: 15  - symbol: Zn # 16    coordinates: [  0.118075930000000,  0.875877790000000,  0.999982200000000 ]    mass: 65.380000    reduced_to: 15  - symbol: Zn # 17    coordinates: [  0.000000000000000,  0.230171480000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 17  - symbol: Zn # 18    coordinates: [  0.000000000000000,  0.230171480000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 17  - symbol: Zn # 19    coordinates: [  0.381924070000000,  0.375877790000000,  0.000017800000000 ]    mass: 65.380000    reduced_to: 13  - symbol: Zn # 20    coordinates: [  0.381924070000000,  0.375877790000000,  0.500017800000000 ]    mass: 65.380000    reduced_to: 13  - symbol: Zn # 21    coordinates: [  0.618075930000000,  0.375877790000000,  0.499982200000000 ]    mass: 65.380000    reduced_to: 15  - symbol: Zn # 22    coordinates: [  0.618075930000000,  0.375877790000000,  0.999982200000000 ]    mass: 65.380000    reduced_to: 15  - symbol: Zn # 23    coordinates: [  0.500000000000000,  0.730171480000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 17  - symbol: Zn # 24    coordinates: [  0.500000000000000,  0.730171480000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 17  - symbol: Ge # 25    coordinates: [  0.166674160000000,  0.493993060000000,  0.475086110000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 26    coordinates: [  0.166674160000000,  0.493993060000000,  0.975086110000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 27    coordinates: [  0.833325840000000,  0.493993060000000,  0.024913890000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 28    coordinates: [  0.833325840000000,  0.493993060000000,  0.524913890000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 29    coordinates: [  0.666674160000000,  0.993993060000000,  0.475086110000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 30    coordinates: [  0.666674160000000,  0.993993060000000,  0.975086110000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 31    coordinates: [  0.333325840000000,  0.993993060000000,  0.024913890000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 32    coordinates: [  0.333325840000000,  0.993993060000000,  0.524913890000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Sb # 33    coordinates: [  0.000000000000000,  0.994007140000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 34    coordinates: [  0.000000000000000,  0.994007140000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 35    coordinates: [  0.500000000000000,  0.494007140000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 36    coordinates: [  0.500000000000000,  0.494007140000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.074960260000000,  0.389231140000000,  0.398728750000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.074960260000000,  0.389231140000000,  0.898728750000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.928332560000000,  0.147950510000000,  0.360097520000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.928332560000000,  0.147950510000000,  0.860097520000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.166655410000000,  0.494000410000000,  0.142706430000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.166655410000000,  0.494000410000000,  0.642706430000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.160155470000000,  0.683937800000000,  0.398714510000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.160155470000000,  0.683937800000000,  0.898714510000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.833344590000000,  0.494000410000000,  0.357293570000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.833344590000000,  0.494000410000000,  0.857293570000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.041101470000000,  0.809520230000000,  0.139862305000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.041101470000000,  0.809520230000000,  0.639862305000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.925039740000000,  0.389231140000000,  0.101271250000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.925039740000000,  0.389231140000000,  0.601271250000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.612801850000000,  0.524542300000000,  0.360113155000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.612801850000000,  0.524542300000000,  0.860113155000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.735085130000000,  0.408793380000000,  0.101259265000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.735085130000000,  0.408793380000000,  0.601259265000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.264914870000000,  0.408793380000000,  0.398740735000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.264914870000000,  0.408793380000000,  0.898740735000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.071667440000000,  0.147950510000000,  0.139902480000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.071667440000000,  0.147950510000000,  0.639902480000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.839844530000000,  0.683937800000000,  0.101285490000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.839844530000000,  0.683937800000000,  0.601285490000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.387198150000000,  0.524542300000000,  0.139886845000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.387198150000000,  0.524542300000000,  0.639886845000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.958898530000000,  0.809520230000000,  0.360137695000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.958898530000000,  0.809520230000000,  0.860137695000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.574960260000000,  0.889231140000000,  0.398728750000000 ]    mass: 15.999400    reduced_to: 37  - 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