# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/217fdd69-920c-42f8-971a-d4582995f895/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 ThNb4O12 / Immm (71) / materials id 862893](https://mdr.nims.go.jp/datasets/ddf628af-26c2-4482-ab60-786b88f6fc69)

## 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: "Immm"  number: 71  Hall_symbol: "-I 2 2"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:  - [    -2.777717455000000,     7.948367775000000,     8.364934770000000 ] # a  - [     2.777717455000000,    -7.948367775000000,     8.364934770000000 ] # b  - [     2.777717455000000,     7.948367775000000,    -8.364934770000000 ] # c  points:  - symbol: Th # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 232.038060  - symbol: Th # 2    coordinates: [  0.829469130000000,  0.329469130000000,  0.500000000000000 ]    mass: 232.038060  - symbol: Th # 3    coordinates: [  0.170530870000000,  0.670530870000000,  0.500000000000000 ]    mass: 232.038060  - symbol: Nb # 4    coordinates: [  0.960056260000000,  0.826284740000000,  0.133771520000000 ]    mass: 92.906380  - symbol: Nb # 5    coordinates: [  0.692513220000000,  0.826284740000000,  0.866228480000000 ]    mass: 92.906380  - symbol: Nb # 6    coordinates: [  0.534391510000000,  0.157854280000000,  0.376537230000000 ]    mass: 92.906380  - symbol: Nb # 7    coordinates: [  0.781317050000000,  0.157854280000000,  0.623462770000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.619886460000000,  0.500000000000000,  0.119886460000000 ]    mass: 92.906380  - symbol: Nb # 9    coordinates: [  0.136353540000000,  0.500000000000000,  0.636353540000000 ]    mass: 92.906380  - symbol: Nb # 10    coordinates: [  0.380113540000000,  0.500000000000000,  0.880113540000000 ]    mass: 92.906380  - symbol: Nb # 11    coordinates: [  0.863646460000000,  0.500000000000000,  0.363646460000000 ]    mass: 92.906380  - symbol: Nb # 12    coordinates: [  0.218682950000000,  0.842145720000000,  0.376537230000000 ]    mass: 92.906380  - symbol: Nb # 13    coordinates: [  0.465608490000000,  0.842145720000000,  0.623462770000000 ]    mass: 92.906380  - symbol: Nb # 14    coordinates: [  0.307486780000000,  0.173715260000000,  0.133771520000000 ]    mass: 92.906380  - symbol: Nb # 15    coordinates: [  0.039943740000000,  0.173715260000000,  0.866228480000000 ]    mass: 92.906380  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.846678370000000,  0.846678370000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.650314950000000,  0.491180350000000,  0.620033500000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.871146850000000,  0.030281450000000,  0.379966500000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.650314950000000,  0.030281450000000,  0.159134600000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.871146850000000,  0.491180350000000,  0.840865400000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.678948770000000,  0.178948770000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.428032200000000,  0.175676730000000,  0.252355470000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.923321260000000,  0.175676730000000,  0.747644530000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.188085360000000,  0.327177380000000,  0.354577240000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.972600140000000,  0.327177380000000,  0.139092020000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.709928080000000,  0.338604260000000,  0.878384100000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.460220160000000,  0.338604260000000,  0.628676180000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.188085360000000,  0.833508120000000,  0.860907980000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.972600140000000,  0.833508120000000,  0.645422760000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.460220160000000,  0.831543980000000,  0.121615900000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.709928080000000,  0.831543980000000,  0.371323820000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.251624780000000,  0.500000000000000,  0.751624780000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.748375220000000,  0.500000000000000,  0.248375220000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.290071920000000,  0.168456020000000,  0.628676180000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.027399860000000,  0.166491880000000,  0.354577240000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.539779840000000,  0.661395740000000,  0.371323820000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.290071920000000,  0.661395740000000,  0.121615900000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.539779840000000,  0.168456020000000,  0.878384100000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.027399860000000,  0.672822620000000,  0.860907980000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.811914640000000,  0.166491880000000,  0.139092020000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.811914640000000,  0.672822620000000,  0.645422760000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.571967800000000,  0.824323270000000,  0.747644530000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.076678740000000,  0.824323270000000,  0.252355470000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.321051230000000,  0.821051230000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.128853150000000,  0.508819650000000,  0.159134600000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.349685050000000,  0.508819650000000,  0.379966500000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.349685050000000,  0.969718550000000,  0.840865400000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.128853150000000,  0.969718550000000,  0.620033500000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.153321630000000,  0.153321630000000,  0.000000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.062905997074349,     0.059773329230635 ] # a*  - [     0.180003909000889,     0.000000000000000,     0.059773329230635 ] # b*  - [     0.180003909000889,     0.062905997074349,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     5.555434910000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.896735550000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.729869539999999 ] # c  points:  - symbol: Th # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 232.038060    reduced_to: 1  - symbol: Th # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.829469130000000 ]    mass: 232.038060    reduced_to: 2  - symbol: Th # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.170530870000000 ]    mass: 232.038060    reduced_to: 3  - symbol: Th # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 232.038060    reduced_to: 1  - symbol: Th # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.329469130000000 ]    mass: 232.038060    reduced_to: 2  - symbol: Th # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.670530870000000 ]    mass: 232.038060    reduced_to: 3  - symbol: Nb # 7    coordinates: [  0.000000000000000,  0.133771520000000,  0.826284740000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 8    coordinates: [  0.000000000000000,  0.866228480000000,  0.826284740000000 ]    mass: 92.906380    reduced_to: 8  - symbol: Nb # 9    coordinates: [  0.500000000000000,  0.876537230000000,  0.657854280000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 10    coordinates: [  0.500000000000000,  0.123462770000000,  0.657854280000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 11    coordinates: [  0.000000000000000,  0.119886460000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 12    coordinates: [  0.000000000000000,  0.636353540000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 12  - symbol: Nb # 13    coordinates: [  0.000000000000000,  0.880113540000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.000000000000000,  0.363646460000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 15    coordinates: [  0.500000000000000,  0.876537230000000,  0.342145720000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 16    coordinates: [  0.500000000000000,  0.123462770000000,  0.342145720000000 ]    mass: 92.906380    reduced_to: 16  - symbol: Nb # 17    coordinates: [  0.000000000000000,  0.133771520000000,  0.173715260000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 18    coordinates: [  0.000000000000000,  0.866228480000000,  0.173715260000000 ]    mass: 92.906380    reduced_to: 18  - symbol: Nb # 19    coordinates: [  0.500000000000000,  0.633771520000000,  0.326284740000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 20    coordinates: [  0.500000000000000,  0.366228480000000,  0.326284740000000 ]    mass: 92.906380    reduced_to: 8  - symbol: Nb # 21    coordinates: [  0.000000000000000,  0.376537230000000,  0.157854280000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 22    coordinates: [  0.000000000000000,  0.623462770000000,  0.157854280000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 23    coordinates: [  0.500000000000000,  0.619886460000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 24    coordinates: [  0.500000000000000,  0.136353540000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 12  - symbol: Nb # 25    coordinates: [  0.500000000000000,  0.380113540000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 26    coordinates: [  0.500000000000000,  0.863646460000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 27    coordinates: [  0.000000000000000,  0.376537230000000,  0.842145720000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 28    coordinates: [  0.000000000000000,  0.623462770000000,  0.842145720000000 ]    mass: 92.906380    reduced_to: 16  - symbol: Nb # 29    coordinates: [  0.500000000000000,  0.633771520000000,  0.673715260000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 30    coordinates: [  0.500000000000000,  0.366228480000000,  0.673715260000000 ]    mass: 92.906380    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.846678370000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.730449450000000,  0.889584050000000,  0.760730900000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.269550550000000,  0.110415950000000,  0.760730900000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.269550550000000,  0.889584050000000,  0.760730900000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.730449450000000,  0.110415950000000,  0.760730900000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.678948770000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.752355470000000,  0.675676730000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.247644530000000,  0.675676730000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.746834630000000,  0.607742610000000,  0.580342750000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.746834630000000,  0.392257390000000,  0.580342750000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.753530140000000,  0.124853960000000,  0.585074120000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.753530140000000,  0.875146040000000,  0.585074120000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.253165370000000,  0.607742610000000,  0.580342750000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.253165370000000,  0.392257390000000,  0.580342750000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.246469860000000,  0.875146040000000,  0.585074120000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.246469860000000,  0.124853960000000,  0.585074120000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.751624780000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.000000000000000,  0.248375220000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.753530140000000,  0.875146040000000,  0.414925880000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.746834630000000,  0.607742610000000,  0.419657250000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.246469860000000,  0.124853960000000,  0.414925880000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.246469860000000,  0.875146040000000,  0.414925880000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.753530140000000,  0.124853960000000,  0.414925880000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.253165370000000,  0.607742610000000,  0.419657250000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.746834630000000,  0.392257390000000,  0.419657250000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.253165370000000,  0.392257390000000,  0.419657250000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.247644530000000,  0.324323270000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.500000000000000,  0.752355470000000,  0.324323270000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.500000000000000,  0.000000000000000,  0.321051230000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.269550550000000,  0.889584050000000,  0.239269100000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.269550550000000,  0.110415950000000,  0.239269100000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.730449450000000,  0.110415950000000,  0.239269100000000 ]    mass: 15.999400    reduced_to: 64  - 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symbol: O  # 73    coordinates: [  0.000000000000000,  0.500000000000000,  0.178948770000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 74    coordinates: [  0.000000000000000,  0.252355470000000,  0.175676730000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 75    coordinates: [  0.000000000000000,  0.747644530000000,  0.175676730000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 76    coordinates: [  0.246834630000000,  0.107742610000000,  0.080342750000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 77    coordinates: [  0.246834630000000,  0.892257390000000,  0.080342750000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 78    coordinates: [  0.253530140000000,  0.624853960000000,  0.085074120000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 79    coordinates: [  0.253530140000000,  0.375146040000000,  0.085074120000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 80    coordinates: [  0.753165370000000,  0.107742610000000,  0.080342750000000 ]    mass: 15.999400    reduced_to: 44  - 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