# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b92b839a-bc3f-46c9-8b50-da262c614c66/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 Sb6S2O15 / Ccc2 (37) / materials id 27229](https://mdr.nims.go.jp/datasets/c392347b-3298-4f20-87cc-4915997b92b2)

## 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: "Ccc2"  number: 37  Hall_symbol: "C 2 -2c"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:  - [     6.080993275000000,    -9.399312920000000,     0.000000000000000 ] # a  - [     6.080993275000000,     9.399312920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.830106040000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.660237940000000,  0.487769080000000,  0.332138990000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.339762060000000,  0.512230920000000,  0.332138990000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.512230920000000,  0.339762060000000,  0.832138990000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.487769080000000,  0.660237940000000,  0.832138990000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.770870000000000,  0.340016780000000,  0.280380740000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.229130000000000,  0.659983220000000,  0.280380740000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.659983220000000,  0.229130000000000,  0.780380740000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.340016780000000,  0.770870000000000,  0.780380740000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.873993980000000,  0.564042420000000,  0.153547620000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.126006020000000,  0.435957580000000,  0.153547620000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.435957580000000,  0.126006020000000,  0.653547620000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.564042420000000,  0.873993980000000,  0.653547620000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.156139770000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.656139770000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.756066580000000,  0.759291360000000,  0.118271280000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.243933420000000,  0.240708640000000,  0.118271280000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.240708640000000,  0.243933420000000,  0.618271280000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.759291360000000,  0.756066580000000,  0.618271280000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.051786890000000,  0.256763010000000,  0.829270140000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.948213110000000,  0.743236990000000,  0.829270140000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.743236990000000,  0.948213110000000,  0.329270140000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.256763010000000,  0.051786890000000,  0.329270140000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.827546730000000,  0.155554570000000,  0.108230220000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.172453270000000,  0.844445430000000,  0.108230220000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.844445430000000,  0.172453270000000,  0.608230220000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.155554570000000,  0.827546730000000,  0.608230220000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.852959150000000,  0.516081810000000,  0.562974000000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.147040850000000,  0.483918190000000,  0.562974000000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.483918190000000,  0.147040850000000,  0.062974000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.516081810000000,  0.852959150000000,  0.062974000000000 ]    mass: 15.999400  - symbol: S  # 31    coordinates: [  0.785790090000000,  0.475894390000000,  0.339814020000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.214209910000000,  0.524105610000000,  0.339814020000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.524105610000000,  0.214209910000000,  0.839814020000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.475894390000000,  0.785790090000000,  0.839814020000000 ]    mass: 32.065000  - symbol: Sb # 35    coordinates: [  0.115503390000000,  0.698100450000000,  0.878263840000000 ]    mass: 121.760000  - symbol: Sb # 36    coordinates: [  0.884496610000000,  0.301899550000000,  0.878263840000000 ]    mass: 121.760000  - symbol: Sb # 37    coordinates: [  0.301899550000000,  0.884496610000000,  0.378263840000000 ]    mass: 121.760000  - symbol: Sb # 38    coordinates: [  0.698100450000000,  0.115503390000000,  0.378263840000000 ]    mass: 121.760000  - symbol: Sb # 39    coordinates: [  0.378840620000000,  0.246858840000000,  0.388538840000000 ]    mass: 121.760000  - symbol: Sb # 40    coordinates: [  0.621159380000000,  0.753141160000000,  0.388538840000000 ]    mass: 121.760000  - symbol: Sb # 41    coordinates: [  0.753141160000000,  0.621159380000000,  0.888538840000000 ]    mass: 121.760000  - symbol: Sb # 42    coordinates: [  0.246858840000000,  0.378840620000000,  0.888538840000000 ]    mass: 121.760000  - symbol: Sb # 43    coordinates: [  0.958977800000000,  0.825696120000000,  0.500330390000000 ]    mass: 121.760000  - symbol: Sb # 44    coordinates: [  0.041022200000000,  0.174303880000000,  0.500330390000000 ]    mass: 121.760000  - symbol: Sb # 45    coordinates: [  0.174303880000000,  0.041022200000000,  0.000330390000000 ]    mass: 121.760000  - symbol: Sb # 46    coordinates: [  0.825696120000000,  0.958977800000000,  0.000330390000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [     0.082223409464303,    -0.053195377604260,     0.000000000000000 ] # a*  - [     0.082223409464303,     0.053195377604260,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.171523466835605 ] # c*unit_cell:  lattice:  - [    12.161986550000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.798625840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.830106040000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.574003510000000,  0.913765570000000,  0.332138990000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.425996490000000,  0.086234430000000,  0.332138990000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.425996490000000,  0.913765570000000,  0.832138990000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.574003510000000,  0.086234430000000,  0.832138990000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.555443390000000,  0.784573390000000,  0.280380740000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.444556610000000,  0.215426610000000,  0.280380740000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.444556610000000,  0.784573390000000,  0.780380740000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.555443390000000,  0.215426610000000,  0.780380740000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.719018200000000,  0.845024220000000,  0.153547620000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.280981800000000,  0.154975780000000,  0.153547620000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.280981800000000,  0.845024220000000,  0.653547620000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.719018200000000,  0.154975780000000,  0.653547620000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.156139770000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.656139770000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.757678970000000,  0.001612390000000,  0.118271280000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.242321030000000,  0.998387610000000,  0.118271280000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.242321030000000,  0.001612390000000,  0.618271280000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.757678970000000,  0.998387610000000,  0.618271280000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.154274950000000,  0.102488060000000,  0.829270140000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.845725050000000,  0.897511940000000,  0.829270140000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.845725050000000,  0.102488060000000,  0.329270140000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.154274950000000,  0.897511940000000,  0.329270140000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.491550650000000,  0.664003920000000,  0.108230220000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.508449350000000,  0.335996080000000,  0.108230220000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.508449350000000,  0.664003920000000,  0.608230220000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.491550650000000,  0.335996080000000,  0.608230220000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.684520480000000,  0.831561330000000,  0.562974000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.315479520000000,  0.168438670000000,  0.562974000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.315479520000000,  0.831561330000000,  0.062974000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.684520480000000,  0.168438670000000,  0.062974000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.074003510000000,  0.413765570000000,  0.332138990000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 32    coordinates: [  0.925996490000000,  0.586234430000000,  0.332138990000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 33    coordinates: [  0.925996490000000,  0.413765570000000,  0.832138990000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 34    coordinates: [  0.074003510000000,  0.586234430000000,  0.832138990000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 35    coordinates: [  0.055443390000000,  0.284573390000000,  0.280380740000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 36    coordinates: [  0.944556610000000,  0.715426610000000,  0.280380740000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 37    coordinates: [  0.944556610000000,  0.284573390000000,  0.780380740000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 38    coordinates: [  0.055443390000000,  0.715426610000000,  0.780380740000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 39    coordinates: [  0.219018200000000,  0.345024220000000,  0.153547620000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 40    coordinates: [  0.780981800000000,  0.654975780000000,  0.153547620000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 41    coordinates: [  0.780981800000000,  0.345024220000000,  0.653547620000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 42    coordinates: [  0.219018200000000,  0.654975780000000,  0.653547620000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.156139770000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.656139770000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 45    coordinates: [  0.257678970000000,  0.501612390000000,  0.118271280000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 46    coordinates: [  0.742321030000000,  0.498387610000000,  0.118271280000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 47    coordinates: [  0.742321030000000,  0.501612390000000,  0.618271280000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 48    coordinates: [  0.257678970000000,  0.498387610000000,  0.618271280000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 49    coordinates: [  0.654274950000000,  0.602488060000000,  0.829270140000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 50    coordinates: [  0.345725050000000,  0.397511940000000,  0.829270140000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 51    coordinates: [  0.345725050000000,  0.602488060000000,  0.329270140000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 52    coordinates: [  0.654274950000000,  0.397511940000000,  0.329270140000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 53    coordinates: [  0.991550650000000,  0.164003920000000,  0.108230220000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 54    coordinates: [  0.008449350000000,  0.835996080000000,  0.108230220000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 55    coordinates: [  0.008449350000000,  0.164003920000000,  0.608230220000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 56    coordinates: [  0.991550650000000,  0.835996080000000,  0.608230220000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 57    coordinates: [  0.184520480000000,  0.331561330000000,  0.562974000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 58    coordinates: [  0.815479520000000,  0.668438670000000,  0.562974000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 59    coordinates: [  0.815479520000000,  0.331561330000000,  0.062974000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 60    coordinates: [  0.184520480000000,  0.668438670000000,  0.062974000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: S  # 61    coordinates: [  0.630842240000000,  0.845052150000000,  0.339814020000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.369157760000000,  0.154947850000000,  0.339814020000000 ]    mass: 32.065000    reduced_to: 62  - symbol: S  # 63    coordinates: [  0.369157760000000,  0.845052150000000,  0.839814020000000 ]    mass: 32.065000    reduced_to: 63  - symbol: S  # 64    coordinates: [  0.630842240000000,  0.154947850000000,  0.839814020000000 ]    mass: 32.065000    reduced_to: 64  - symbol: S  # 65    coordinates: [  0.130842240000000,  0.345052150000000,  0.339814020000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 66    coordinates: [  0.869157760000000,  0.654947850000000,  0.339814020000000 ]    mass: 32.065000    reduced_to: 62  - symbol: S  # 67    coordinates: [  0.869157760000000,  0.345052150000000,  0.839814020000000 ]    mass: 32.065000    reduced_to: 63  - symbol: S  # 68    coordinates: [  0.130842240000000,  0.654947850000000,  0.839814020000000 ]    mass: 32.065000    reduced_to: 64  - symbol: Sb # 69    coordinates: [  0.406801920000000,  0.291298530000000,  0.878263840000000 ]    mass: 121.760000    reduced_to: 69  - symbol: Sb # 70    coordinates: [  0.593198080000000,  0.708701470000000,  0.878263840000000 ]    mass: 121.760000    reduced_to: 70  - symbol: Sb # 71    coordinates: [  0.593198080000000,  0.291298530000000,  0.378263840000000 ]    mass: 121.760000    reduced_to: 71  - symbol: Sb # 72    coordinates: [  0.406801920000000,  0.708701470000000,  0.378263840000000 ]    mass: 121.760000    reduced_to: 72  - symbol: Sb # 73    coordinates: [  0.312849730000000,  0.934009110000000,  0.388538840000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 74    coordinates: [  0.687150270000000,  0.065990890000000,  0.388538840000000 ]    mass: 121.760000    reduced_to: 74  - symbol: Sb # 75    coordinates: [  0.687150270000000,  0.934009110000000,  0.888538840000000 ]    mass: 121.760000    reduced_to: 75  - symbol: Sb # 76    coordinates: [  0.312849730000000,  0.065990890000000,  0.888538840000000 ]    mass: 121.760000    reduced_to: 76  - symbol: Sb # 77    coordinates: [  0.892336960000000,  0.933359160000000,  0.500330390000000 ]    mass: 121.760000    reduced_to: 77  - symbol: Sb # 78    coordinates: [  0.107663040000000,  0.066640840000000,  0.500330390000000 ]    mass: 121.760000    reduced_to: 78  - symbol: Sb # 79    coordinates: [  0.107663040000000,  0.933359160000000,  0.000330390000000 ]    mass: 121.760000    reduced_to: 79  - symbol: Sb # 80    coordinates: [  0.892336960000000,  0.066640840000000,  0.000330390000000 ]    mass: 121.760000    reduced_to: 80  - symbol: Sb # 81    coordinates: [  0.906801920000000,  0.791298530000000,  0.878263840000000 ]    mass: 121.760000    reduced_to: 69  - symbol: Sb # 82    coordinates: [  0.093198080000000,  0.208701470000000,  0.878263840000000 ]    mass: 121.760000    reduced_to: 70  - symbol: Sb # 83    coordinates: [  0.093198080000000,  0.791298530000000,  0.378263840000000 ]    mass: 121.760000    reduced_to: 71  - symbol: Sb # 84    coordinates: [  0.906801920000000,  0.208701470000000,  0.378263840000000 ]    mass: 121.760000    reduced_to: 72  - symbol: Sb # 85    coordinates: [  0.812849730000000,  0.434009110000000,  0.388538840000000 ]    mass: 121.760000    reduced_to: 73  - 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[     0.000000000000000,    18.798625840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.830106040000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.574003510000000,  0.913765570000000,  0.332138990000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.425996490000000,  0.086234430000000,  0.332138990000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.425996490000000,  0.913765570000000,  0.832138990000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.574003510000000,  0.086234430000000,  0.832138990000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.555443390000000,  0.784573390000000,  0.280380740000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.444556610000000,  0.215426610000000,  0.280380740000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.444556610000000,  0.784573390000000,  0.780380740000000 ]    mass: 15.999400    reduced_to: 7  - 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