# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b73e13b4-6d69-4f4e-b349-68a0af0e5b1c/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 Sm2O3 / Ia-3 (206) / materials id 218](https://mdr.nims.go.jp/datasets/014ea21c-9fcf-4cd6-9567-fde09a5414b1)

## 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:  - [    -5.432397245000000,     5.432397245000000,     5.432397245000000 ] # a  - [     5.432397245000000,    -5.432397245000000,     5.432397245000000 ] # b  - [     5.432397245000000,     5.432397245000000,    -5.432397245000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.259469330000000,  0.988345010000000,  0.528938000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.528938000000000,  0.259469330000000,  0.988345010000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.988345010000000,  0.528938000000000,  0.259469330000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.771124320000000,  0.540592990000000,  0.511654990000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.730531330000000,  0.971062000000000,  0.959407010000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.971062000000000,  0.959407010000000,  0.730531330000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.769468670000000,  0.728875680000000,  0.240530670000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.511654990000000,  0.771124320000000,  0.540592990000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.728875680000000,  0.240530670000000,  0.769468670000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.240530670000000,  0.769468670000000,  0.728875680000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.540592990000000,  0.511654990000000,  0.771124320000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.959407010000000,  0.730531330000000,  0.971062000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.740530670000000,  0.011654990000000,  0.471062000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.471062000000000,  0.740530670000000,  0.011654990000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.011654990000000,  0.471062000000000,  0.740530670000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.228875680000000,  0.459407010000000,  0.488345010000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.269468670000000,  0.028938000000000,  0.040592990000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.028938000000000,  0.040592990000000,  0.269468670000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.230531330000000,  0.271124320000000,  0.759469330000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.488345010000000,  0.228875680000000,  0.459407010000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.271124320000000,  0.759469330000000,  0.230531330000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.759469330000000,  0.230531330000000,  0.271124320000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.459407010000000,  0.488345010000000,  0.228875680000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.040592990000000,  0.269468670000000,  0.028938000000000 ]    mass: 15.999400  - symbol: Sm # 25    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000  - symbol: Sm # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 150.360000  - symbol: Sm # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 150.360000  - symbol: Sm # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 150.360000  - symbol: Sm # 29    coordinates: [  0.531527110000000,  0.281527110000000,  0.250000000000000 ]    mass: 150.360000  - symbol: Sm # 30    coordinates: [  0.250000000000000,  0.531527110000000,  0.281527110000000 ]    mass: 150.360000  - symbol: Sm # 31    coordinates: [  0.281527110000000,  0.250000000000000,  0.531527110000000 ]    mass: 150.360000  - symbol: Sm # 32    coordinates: [  0.750000000000000,  0.968472890000000,  0.218472890000000 ]    mass: 150.360000  - symbol: Sm # 33    coordinates: [  0.218472890000000,  0.750000000000000,  0.968472890000000 ]    mass: 150.360000  - symbol: Sm # 34    coordinates: [  0.968472890000000,  0.218472890000000,  0.750000000000000 ]    mass: 150.360000  - symbol: Sm # 35    coordinates: [  0.468472890000000,  0.718472890000000,  0.750000000000000 ]    mass: 150.360000  - symbol: Sm # 36    coordinates: [  0.750000000000000,  0.468472890000000,  0.718472890000000 ]    mass: 150.360000  - symbol: Sm # 37    coordinates: [  0.718472890000000,  0.750000000000000,  0.468472890000000 ]    mass: 150.360000  - symbol: Sm # 38    coordinates: [  0.250000000000000,  0.031527110000000,  0.781527110000000 ]    mass: 150.360000  - symbol: Sm # 39    coordinates: [  0.781527110000000,  0.250000000000000,  0.031527110000000 ]    mass: 150.360000  - symbol: Sm # 40    coordinates: [  0.031527110000000,  0.781527110000000,  0.250000000000000 ]    mass: 150.360000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.092040397167236,     0.092040397167236 ] # a*  - [     0.092040397167236,     0.000000000000000,     0.092040397167236 ] # b*  - [     0.092040397167236,     0.092040397167236,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.864794490000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.864794490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.864794490000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.128906840000000,  0.400031160000000,  0.859438170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.359438170000000,  0.628906840000000,  0.900031160000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.900031160000000,  0.359438170000000,  0.628906840000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.140561830000000,  0.371093160000000,  0.400031160000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.599968840000000,  0.359438170000000,  0.371093160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.359438170000000,  0.371093160000000,  0.599968840000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.099968840000000,  0.140561830000000,  0.628906840000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.400031160000000,  0.140561830000000,  0.371093160000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.140561830000000,  0.628906840000000,  0.099968840000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.128906840000000,  0.599968840000000,  0.640561830000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.371093160000000,  0.400031160000000,  0.140561830000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.371093160000000,  0.599968840000000,  0.359438170000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.871093160000000,  0.599968840000000,  0.140561830000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.640561830000000,  0.371093160000000,  0.099968840000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.099968840000000,  0.640561830000000,  0.371093160000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.859438170000000,  0.628906840000000,  0.599968840000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.400031160000000,  0.640561830000000,  0.628906840000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.640561830000000,  0.628906840000000,  0.400031160000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.900031160000000,  0.859438170000000,  0.371093160000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.599968840000000,  0.859438170000000,  0.628906840000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.859438170000000,  0.371093160000000,  0.900031160000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.871093160000000,  0.400031160000000,  0.359438170000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.628906840000000,  0.599968840000000,  0.859438170000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.628906840000000,  0.400031160000000,  0.640561830000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.628906840000000,  0.900031160000000,  0.359438170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.859438170000000,  0.128906840000000,  0.400031160000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.400031160000000,  0.859438170000000,  0.128906840000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.640561830000000,  0.871093160000000,  0.900031160000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.099968840000000,  0.859438170000000,  0.871093160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.859438170000000,  0.871093160000000,  0.099968840000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.599968840000000,  0.640561830000000,  0.128906840000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.900031160000000,  0.640561830000000,  0.871093160000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.640561830000000,  0.128906840000000,  0.599968840000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.628906840000000,  0.099968840000000,  0.140561830000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.871093160000000,  0.900031160000000,  0.640561830000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.871093160000000,  0.099968840000000,  0.859438170000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.371093160000000,  0.099968840000000,  0.640561830000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.140561830000000,  0.871093160000000,  0.599968840000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.599968840000000,  0.140561830000000,  0.871093160000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.359438170000000,  0.128906840000000,  0.099968840000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.900031160000000,  0.140561830000000,  0.128906840000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.140561830000000,  0.128906840000000,  0.900031160000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.400031160000000,  0.359438170000000,  0.871093160000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.099968840000000,  0.359438170000000,  0.128906840000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.359438170000000,  0.871093160000000,  0.400031160000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.371093160000000,  0.900031160000000,  0.859438170000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.128906840000000,  0.099968840000000,  0.359438170000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.128906840000000,  0.900031160000000,  0.140561830000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Sm # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 49  - symbol: Sm # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 50  - symbol: Sm # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 51  - symbol: Sm # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 52  - symbol: Sm # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.281527110000000 ]    mass: 150.360000    reduced_to: 53  - symbol: Sm # 54    coordinates: [  0.781527110000000,  0.500000000000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 54  - symbol: Sm # 55    coordinates: [  0.750000000000000,  0.781527110000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 56    coordinates: [  0.218472890000000,  0.000000000000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 56  - symbol: Sm # 57    coordinates: [  0.250000000000000,  0.718472890000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 57  - symbol: Sm # 58    coordinates: [  0.000000000000000,  0.750000000000000,  0.218472890000000 ]    mass: 150.360000    reduced_to: 58  - symbol: Sm # 59    coordinates: [  0.000000000000000,  0.750000000000000,  0.718472890000000 ]    mass: 150.360000    reduced_to: 59  - symbol: Sm # 60    coordinates: [  0.218472890000000,  0.500000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 60  - symbol: Sm # 61    coordinates: [  0.250000000000000,  0.218472890000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 61  - symbol: Sm # 62    coordinates: [  0.781527110000000,  0.000000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 62  - symbol: Sm # 63    coordinates: [  0.750000000000000,  0.281527110000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 63  - symbol: Sm # 64    coordinates: [  0.000000000000000,  0.250000000000000,  0.781527110000000 ]    mass: 150.360000    reduced_to: 64  - symbol: Sm # 65    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 49  - symbol: Sm # 66    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 50  - symbol: Sm # 67    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 51  - symbol: Sm # 68    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 52  - symbol: Sm # 69    coordinates: [  0.500000000000000,  0.750000000000000,  0.781527110000000 ]    mass: 150.360000    reduced_to: 53  - symbol: Sm # 70    coordinates: [  0.281527110000000,  0.000000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 54  - symbol: Sm # 71    coordinates: [  0.250000000000000,  0.281527110000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 72    coordinates: [  0.718472890000000,  0.500000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 56  - symbol: Sm # 73    coordinates: [  0.750000000000000,  0.218472890000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 57  - symbol: Sm # 74    coordinates: [  0.500000000000000,  0.250000000000000,  0.718472890000000 ]    mass: 150.360000    reduced_to: 58  - symbol: Sm # 75    coordinates: [  0.500000000000000,  0.250000000000000,  0.218472890000000 ]    mass: 150.360000    reduced_to: 59  - symbol: Sm # 76    coordinates: [  0.718472890000000,  0.000000000000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 60  - symbol: Sm # 77    coordinates: [  0.750000000000000,  0.718472890000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 61  - symbol: Sm # 78    coordinates: [  0.281527110000000,  0.500000000000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 62  - symbol: Sm # 79    coordinates: [  0.250000000000000,  0.781527110000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 63  - symbol: Sm # 80    coordinates: [  0.500000000000000,  0.750000000000000,  0.281527110000000 ]    mass: 150.360000    reduced_to: 64supercell:  lattice:  - [    10.864794490000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.864794490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.864794490000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.128906840000000,  0.400031160000000,  0.859438170000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.359438170000000,  0.628906840000000,  0.900031160000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.900031160000000,  0.359438170000000,  0.628906840000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.140561830000000,  0.371093160000000,  0.400031160000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.599968840000000,  0.359438170000000,  0.371093160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.359438170000000,  0.371093160000000,  0.599968840000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.099968840000000,  0.140561830000000,  0.628906840000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.400031160000000,  0.140561830000000,  0.371093160000000 ]    mass: 15.999400    reduced_to: 8  - 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