# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/639a4be2-c19f-4c8a-83fe-d7e567e0092d/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 SnTe3O8 / Ia-3 (206) / materials id 12231](https://mdr.nims.go.jp/datasets/48312895-3383-4dfd-971c-9466515fa32c)

## 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: "Ia-3"  number: 206  Hall_symbol: "-I 2b 2c 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.552951550000000,     5.552951550000000,     5.552951550000000 ] # a  - [     5.552951550000000,    -5.552951550000000,     5.552951550000000 ] # b  - [     5.552951550000000,     5.552951550000000,    -5.552951550000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.834143320000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.665856680000000,  0.665856680000000,  0.665856680000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.834143320000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.834143320000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.165856680000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.334143320000000,  0.334143320000000,  0.334143320000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.165856680000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.165856680000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.791367000000000,  0.260293480000000,  0.325052160000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.708633000000000,  0.033685160000000,  0.468926480000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.435241320000000,  0.466314840000000,  0.174947840000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.033685160000000,  0.468926480000000,  0.708633000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.325052160000000,  0.791367000000000,  0.260293480000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.031073520000000,  0.064758680000000,  0.239706520000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.239706520000000,  0.031073520000000,  0.064758680000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.468926480000000,  0.708633000000000,  0.033685160000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.935241320000000,  0.760293480000000,  0.968926480000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.739706520000000,  0.674947840000000,  0.208633000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.825052160000000,  0.564758680000000,  0.533685160000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.533685160000000,  0.825052160000000,  0.564758680000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.531073520000000,  0.291367000000000,  0.966314840000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.760293480000000,  0.968926480000000,  0.935241320000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.968926480000000,  0.935241320000000,  0.760293480000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.674947840000000,  0.208633000000000,  0.739706520000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.966314840000000,  0.531073520000000,  0.291367000000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.564758680000000,  0.533685160000000,  0.825052160000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.291367000000000,  0.966314840000000,  0.531073520000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.208633000000000,  0.739706520000000,  0.674947840000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.064758680000000,  0.239706520000000,  0.031073520000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.260293480000000,  0.325052160000000,  0.791367000000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.174947840000000,  0.435241320000000,  0.466314840000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.466314840000000,  0.174947840000000,  0.435241320000000 ]    mass: 15.999400  - symbol: Sn # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000  - symbol: Sn # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000  - symbol: Sn # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Te # 37    coordinates: [  0.250000000000000,  0.961068460000000,  0.711068460000000 ]    mass: 127.600000  - symbol: Te # 38    coordinates: [  0.711068460000000,  0.250000000000000,  0.961068460000000 ]    mass: 127.600000  - symbol: Te # 39    coordinates: [  0.211068460000000,  0.250000000000000,  0.461068460000000 ]    mass: 127.600000  - symbol: Te # 40    coordinates: [  0.038931540000000,  0.288931540000000,  0.750000000000000 ]    mass: 127.600000  - symbol: Te # 41    coordinates: [  0.250000000000000,  0.461068460000000,  0.211068460000000 ]    mass: 127.600000  - symbol: Te # 42    coordinates: [  0.461068460000000,  0.211068460000000,  0.250000000000000 ]    mass: 127.600000  - symbol: Te # 43    coordinates: [  0.750000000000000,  0.038931540000000,  0.288931540000000 ]    mass: 127.600000  - symbol: Te # 44    coordinates: [  0.288931540000000,  0.750000000000000,  0.038931540000000 ]    mass: 127.600000  - symbol: Te # 45    coordinates: [  0.538931540000000,  0.788931540000000,  0.750000000000000 ]    mass: 127.600000  - symbol: Te # 46    coordinates: [  0.750000000000000,  0.538931540000000,  0.788931540000000 ]    mass: 127.600000  - symbol: Te # 47    coordinates: [  0.961068460000000,  0.711068460000000,  0.250000000000000 ]    mass: 127.600000  - symbol: Te # 48    coordinates: [  0.788931540000000,  0.750000000000000,  0.538931540000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.090042204672216,     0.090042204672216 ] # a*  - [     0.090042204672216,     0.000000000000000,     0.090042204672216 ] # b*  - [     0.090042204672216,     0.090042204672216,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    11.105903100000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.105903100000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.105903100000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.667071660000000,  0.167071660000000,  0.332928340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.832928340000000,  0.832928340000000,  0.832928340000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.667071660000000,  0.832928340000000,  0.167071660000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.332928340000000,  0.667071660000000,  0.167071660000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.332928340000000,  0.832928340000000,  0.667071660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.667071660000000,  0.667071660000000,  0.667071660000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.832928340000000,  0.667071660000000,  0.332928340000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.167071660000000,  0.832928340000000,  0.332928340000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.896989320000000,  0.428062840000000,  0.363304160000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.896989320000000,  0.571937160000000,  0.136695840000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.603010680000000,  0.571937160000000,  0.863304160000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.071937160000000,  0.636695840000000,  0.396989320000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.363304160000000,  0.896989320000000,  0.428062840000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.636695840000000,  0.603010680000000,  0.428062840000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.428062840000000,  0.636695840000000,  0.603010680000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.136695840000000,  0.896989320000000,  0.571937160000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.896989320000000,  0.071937160000000,  0.863304160000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.571937160000000,  0.636695840000000,  0.103010680000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.636695840000000,  0.896989320000000,  0.928062840000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.928062840000000,  0.636695840000000,  0.896989320000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.363304160000000,  0.603010680000000,  0.928062840000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.071937160000000,  0.863304160000000,  0.896989320000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.863304160000000,  0.896989320000000,  0.071937160000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.136695840000000,  0.603010680000000,  0.071937160000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.428062840000000,  0.863304160000000,  0.103010680000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.896989320000000,  0.928062840000000,  0.636695840000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.603010680000000,  0.928062840000000,  0.363304160000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.603010680000000,  0.071937160000000,  0.136695840000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.603010680000000,  0.428062840000000,  0.636695840000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.928062840000000,  0.863304160000000,  0.396989320000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.863304160000000,  0.603010680000000,  0.571937160000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.571937160000000,  0.863304160000000,  0.603010680000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.167071660000000,  0.667071660000000,  0.832928340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 34    coordinates: [  0.332928340000000,  0.332928340000000,  0.332928340000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 35    coordinates: [  0.167071660000000,  0.332928340000000,  0.667071660000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 36    coordinates: [  0.832928340000000,  0.167071660000000,  0.667071660000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 37    coordinates: [  0.832928340000000,  0.332928340000000,  0.167071660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 38    coordinates: [  0.167071660000000,  0.167071660000000,  0.167071660000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 39    coordinates: [  0.332928340000000,  0.167071660000000,  0.832928340000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 40    coordinates: [  0.667071660000000,  0.332928340000000,  0.832928340000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 41    coordinates: [  0.396989320000000,  0.928062840000000,  0.863304160000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.396989320000000,  0.071937160000000,  0.636695840000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 43    coordinates: [  0.103010680000000,  0.071937160000000,  0.363304160000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 44    coordinates: [  0.571937160000000,  0.136695840000000,  0.896989320000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 45    coordinates: [  0.863304160000000,  0.396989320000000,  0.928062840000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 46    coordinates: [  0.136695840000000,  0.103010680000000,  0.928062840000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 47    coordinates: [  0.928062840000000,  0.136695840000000,  0.103010680000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 48    coordinates: [  0.636695840000000,  0.396989320000000,  0.071937160000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 49    coordinates: [  0.396989320000000,  0.571937160000000,  0.363304160000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 50    coordinates: [  0.071937160000000,  0.136695840000000,  0.603010680000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 51    coordinates: [  0.136695840000000,  0.396989320000000,  0.428062840000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 52    coordinates: [  0.428062840000000,  0.136695840000000,  0.396989320000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 53    coordinates: [  0.863304160000000,  0.103010680000000,  0.428062840000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 54    coordinates: [  0.571937160000000,  0.363304160000000,  0.396989320000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 55    coordinates: [  0.363304160000000,  0.396989320000000,  0.571937160000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 56    coordinates: [  0.636695840000000,  0.103010680000000,  0.571937160000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 57    coordinates: [  0.928062840000000,  0.363304160000000,  0.603010680000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 58    coordinates: [  0.396989320000000,  0.428062840000000,  0.136695840000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 59    coordinates: [  0.103010680000000,  0.428062840000000,  0.863304160000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 60    coordinates: [  0.103010680000000,  0.571937160000000,  0.636695840000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 61    coordinates: [  0.103010680000000,  0.928062840000000,  0.136695840000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 62    coordinates: [  0.428062840000000,  0.363304160000000,  0.896989320000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 63    coordinates: [  0.363304160000000,  0.103010680000000,  0.071937160000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 64    coordinates: [  0.071937160000000,  0.363304160000000,  0.103010680000000 ]    mass: 15.999400    reduced_to: 32  - symbol: Sn # 65    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 65  - symbol: Sn # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 66  - symbol: Sn # 67    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 67  - symbol: Sn # 68    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 68  - symbol: Sn # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 65  - symbol: Sn # 70    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 66  - symbol: Sn # 71    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 67  - symbol: Sn # 72    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 68  - symbol: Te # 73    coordinates: [  0.711068460000000,  0.000000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 73  - symbol: Te # 74    coordinates: [  0.250000000000000,  0.711068460000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 74  - symbol: Te # 75    coordinates: [  0.750000000000000,  0.711068460000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 75  - symbol: Te # 76    coordinates: [  0.000000000000000,  0.750000000000000,  0.288931540000000 ]    mass: 127.600000    reduced_to: 76  - symbol: Te # 77    coordinates: [  0.711068460000000,  0.500000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 77  - symbol: Te # 78    coordinates: [  0.500000000000000,  0.750000000000000,  0.711068460000000 ]    mass: 127.600000    reduced_to: 78  - symbol: Te # 79    coordinates: [  0.788931540000000,  0.500000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 79  - symbol: Te # 80    coordinates: [  0.250000000000000,  0.788931540000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 80  - symbol: Te # 81    coordinates: [  0.000000000000000,  0.750000000000000,  0.788931540000000 ]    mass: 127.600000    reduced_to: 81  - symbol: Te # 82    coordinates: [  0.788931540000000,  0.000000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 82  - symbol: Te # 83    coordinates: [  0.500000000000000,  0.750000000000000,  0.211068460000000 ]    mass: 127.600000    reduced_to: 83  - 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