# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0d15e098-7ad4-4709-b0f1-3e94dacf3b90/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 Ba9(NdS6)2 / C2/m (12) / materials id 673874](https://mdr.nims.go.jp/datasets/43753901-633e-434c-8903-c6b72e9290a9)

## 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/m"  number: 12  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:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.820650755000000,    -6.617146620000000,     0.000034600000000 ] # a  - [     3.820650755000000,     6.617146620000000,     0.000034600000000 ] # b  - [    -2.547113990000000,     0.000000000000000,    14.288400060000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.758320960000000,  0.758320960000000,  0.238355510000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.241679040000000,  0.241679040000000,  0.761644490000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.600076520000000,  0.920813780000000,  0.761964240000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.079186220000000,  0.399923480000000,  0.238035760000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.830474870000000,  0.169525130000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.399923480000000,  0.079186220000000,  0.238035760000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.169525130000000,  0.830474870000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 9    coordinates: [  0.920813780000000,  0.600076520000000,  0.761964240000000 ]    mass: 137.327000  - symbol: Nd # 10    coordinates: [  0.333371840000000,  0.666628160000000,  0.000000000000000 ]    mass: 144.242000  - symbol: Nd # 11    coordinates: [  0.666628160000000,  0.333371840000000,  0.000000000000000 ]    mass: 144.242000  - symbol: S  # 12    coordinates: [  0.402884030000000,  0.402884030000000,  0.108718570000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.123978320000000,  0.123978320000000,  0.373759750000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.669348000000000,  0.036275200000000,  0.108762100000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.876021680000000,  0.876021680000000,  0.626240250000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.456025980000000,  0.788826400000000,  0.366905300000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.597115970000000,  0.597115970000000,  0.891281430000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.036275200000000,  0.669348000000000,  0.108762100000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.211173600000000,  0.543974020000000,  0.633094700000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.788826400000000,  0.456025980000000,  0.366905300000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.963724800000000,  0.330652000000000,  0.891237900000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.543974020000000,  0.211173600000000,  0.633094700000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.330652000000000,  0.963724800000000,  0.891237900000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.130867547147855,    -0.075561269639813,     0.023329033256176 ] # a*  - [     0.130867547147855,     0.075561269639813,     0.023329033256176 ] # b*  - [    -0.000000633803241,     0.000000000000000,     0.069986729195130 ] # c*unit_cell:  lattice:  - [     7.641301510000000,     0.000000000000000,     0.000069200000000 ] # a  - [     0.000000000000000,    13.234293240000000,     0.000000000000000 ] # b  - [    -2.547113990000000,     0.000000000000000,    14.288400060000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.258320960000000,  0.500000000000000,  0.238355510000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.741679040000000,  0.500000000000000,  0.761644490000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.260445150000000,  0.660368630000000,  0.761964240000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.739554850000000,  0.660368630000000,  0.238035760000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.000000000000000,  0.169525130000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.739554850000000,  0.339631370000000,  0.238035760000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.000000000000000,  0.830474870000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 9    coordinates: [  0.260445150000000,  0.339631370000000,  0.761964240000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.758320960000000,  0.000000000000000,  0.238355510000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 12    coordinates: [  0.241679040000000,  0.000000000000000,  0.761644490000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 13    coordinates: [  0.760445150000000,  0.160368630000000,  0.761964240000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 14    coordinates: [  0.239554850000000,  0.160368630000000,  0.238035760000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 15    coordinates: [  0.500000000000000,  0.669525130000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 16    coordinates: [  0.239554850000000,  0.839631370000000,  0.238035760000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 17    coordinates: [  0.500000000000000,  0.330474870000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 18    coordinates: [  0.760445150000000,  0.839631370000000,  0.761964240000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Nd # 19    coordinates: [  0.000000000000000,  0.666628160000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 19  - symbol: Nd # 20    coordinates: [  0.000000000000000,  0.333371840000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 20  - symbol: Nd # 21    coordinates: [  0.500000000000000,  0.166628160000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 19  - symbol: Nd # 22    coordinates: [  0.500000000000000,  0.833371840000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 20  - symbol: S  # 23    coordinates: [  0.902884030000000,  0.500000000000000,  0.108718570000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.623978320000000,  0.500000000000000,  0.373759750000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.852811600000000,  0.183463600000000,  0.108762100000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.376021680000000,  0.500000000000000,  0.626240250000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.122426190000000,  0.666400210000000,  0.366905300000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.097115970000000,  0.500000000000000,  0.891281430000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.852811600000000,  0.816536400000000,  0.108762100000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.877573810000000,  0.666400210000000,  0.633094700000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.122426190000000,  0.333599790000000,  0.366905300000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.147188400000000,  0.183463600000000,  0.891237900000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.877573810000000,  0.333599790000000,  0.633094700000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.147188400000000,  0.816536400000000,  0.891237900000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.402884030000000,  0.000000000000000,  0.108718570000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 36    coordinates: [  0.123978320000000,  0.000000000000000,  0.373759750000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 37    coordinates: [  0.352811600000000,  0.683463600000000,  0.108762100000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 38    coordinates: [  0.876021680000000,  0.000000000000000,  0.626240250000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 39    coordinates: [  0.622426190000000,  0.166400210000000,  0.366905300000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 40    coordinates: [  0.597115970000000,  0.000000000000000,  0.891281430000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 41    coordinates: [  0.352811600000000,  0.316536400000000,  0.108762100000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 42    coordinates: [  0.377573810000000,  0.166400210000000,  0.633094700000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 43    coordinates: [  0.622426190000000,  0.833599790000000,  0.366905300000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 44    coordinates: [  0.647188400000000,  0.683463600000000,  0.891237900000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 45    coordinates: [  0.377573810000000,  0.833599790000000,  0.633094700000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 46    coordinates: [  0.647188400000000,  0.316536400000000,  0.891237900000000 ]    mass: 32.065000    reduced_to: 34supercell:  lattice:  - [    15.282603020000000,     0.000000000000000,     0.000138400000000 ] # a  - [     0.000000000000000,    13.234293240000000,     0.000000000000000 ] # b  - [    -2.547113990000000,     0.000000000000000,    14.288400060000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.129160480000000,  0.500000000000000,  0.238355510000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.629160480000000,  0.500000000000000,  0.238355510000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.370839520000000,  0.500000000000000,  0.761644490000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.870839520000000,  0.500000000000000,  0.761644490000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.130222575000000,  0.660368630000000,  0.761964240000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.630222575000000,  0.660368630000000,  0.761964240000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.369777425000000,  0.660368630000000,  0.238035760000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.869777425000000,  0.660368630000000,  0.238035760000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.000000000000000,  0.169525130000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.500000000000000,  0.169525130000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 13    coordinates: [  0.369777425000000,  0.339631370000000,  0.238035760000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.869777425000000,  0.339631370000000,  0.238035760000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 15    coordinates: [  0.000000000000000,  0.830474870000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 16    coordinates: [  0.500000000000000,  0.830474870000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 17    coordinates: [  0.130222575000000,  0.339631370000000,  0.761964240000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 18    coordinates: [  0.630222575000000,  0.339631370000000,  0.761964240000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 19    coordinates: [  0.379160480000000,  0.000000000000000,  0.238355510000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 20    coordinates: [  0.879160480000000,  0.000000000000000,  0.238355510000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 23    coordinates: [  0.120839520000000,  0.000000000000000,  0.761644490000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 24    coordinates: [  0.620839520000000,  0.000000000000000,  0.761644490000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 25    coordinates: [  0.380222575000000,  0.160368630000000,  0.761964240000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 26    coordinates: [  0.880222575000000,  0.160368630000000,  0.761964240000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 27    coordinates: [  0.119777425000000,  0.160368630000000,  0.238035760000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 28    coordinates: [  0.619777425000000,  0.160368630000000,  0.238035760000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 29    coordinates: [  0.250000000000000,  0.669525130000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 30    coordinates: [  0.750000000000000,  0.669525130000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 31    coordinates: [  0.119777425000000,  0.839631370000000,  0.238035760000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 32    coordinates: [  0.619777425000000,  0.839631370000000,  0.238035760000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 33    coordinates: [  0.250000000000000,  0.330474870000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 34    coordinates: [  0.750000000000000,  0.330474870000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 15  - symbol: Ba # 35    coordinates: [  0.380222575000000,  0.839631370000000,  0.761964240000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 36    coordinates: [  0.880222575000000,  0.839631370000000,  0.761964240000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Nd # 37    coordinates: [  0.000000000000000,  0.666628160000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 37  - symbol: Nd # 38    coordinates: [  0.500000000000000,  0.666628160000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 37  - symbol: Nd # 39    coordinates: [  0.000000000000000,  0.333371840000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 39  - symbol: Nd # 40    coordinates: [  0.500000000000000,  0.333371840000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 39  - symbol: Nd # 41    coordinates: [  0.250000000000000,  0.166628160000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 37  - symbol: Nd # 42    coordinates: [  0.750000000000000,  0.166628160000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 37  - symbol: Nd # 43    coordinates: [  0.250000000000000,  0.833371840000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 39  - symbol: Nd # 44    coordinates: [  0.750000000000000,  0.833371840000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 39  - symbol: S  # 45    coordinates: [  0.451442015000000,  0.500000000000000,  0.108718570000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.951442015000000,  0.500000000000000,  0.108718570000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 47    coordinates: [  0.311989160000000,  0.500000000000000,  0.373759750000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.811989160000000,  0.500000000000000,  0.373759750000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 49    coordinates: [  0.426405800000000,  0.183463600000000,  0.108762100000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.926405800000000,  0.183463600000000,  0.108762100000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.188010840000000,  0.500000000000000,  0.626240250000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.688010840000000,  0.500000000000000,  0.626240250000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 53    coordinates: [  0.061213095000000,  0.666400210000000,  0.366905300000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.561213095000000,  0.666400210000000,  0.366905300000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.048557985000000,  0.500000000000000,  0.891281430000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.548557985000000,  0.500000000000000,  0.891281430000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 57    coordinates: [  0.426405800000000,  0.816536400000000,  0.108762100000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.926405800000000,  0.816536400000000,  0.108762100000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 59    coordinates: [  0.438786905000000,  0.666400210000000,  0.633094700000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.938786905000000,  0.666400210000000,  0.633094700000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 61    coordinates: [  0.061213095000000,  0.333599790000000,  0.366905300000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.561213095000000,  0.333599790000000,  0.366905300000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 63    coordinates: [  0.073594200000000,  0.183463600000000,  0.891237900000000 ]    mass: 32.065000    reduced_to: 63  - symbol: S  # 64    coordinates: [  0.573594200000000,  0.183463600000000,  0.891237900000000 ]    mass: 32.065000    reduced_to: 63  - symbol: S  # 65    coordinates: [  0.438786905000000,  0.333599790000000,  0.633094700000000 ]    mass: 32.065000    reduced_to: 65  - 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