# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4e8e8bd0-a0a3-4099-8886-5edeed644da2/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 Na3B5S9 / I4_1/acd (142) / materials id 29000](https://mdr.nims.go.jp/datasets/8c77ccae-faf5-4b15-b7e0-f91b812dcf47)

## 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: "I4_1/acd"  number: 142  Hall_symbol: "I 4bw 2aw -1bw"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:  - [    -7.196027490000000,     7.196027490000000,    13.017556765000000 ] # a  - [     7.196027490000000,    -7.196027490000000,    13.017556765000000 ] # b  - [     7.196027490000000,     7.196027490000000,   -13.017556765000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.225252620000000,  0.901101970000000,  0.626415170000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.348837450000000,  0.475252620000000,  0.824150650000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.651101970000000,  0.524686800000000,  0.175849350000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.975313200000000,  0.848898030000000,  0.824150650000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.024747380000000,  0.151162550000000,  0.175849350000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.901162550000000,  0.225313200000000,  0.626415170000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.598898030000000,  0.274747380000000,  0.373584830000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.274686800000000,  0.598837450000000,  0.373584830000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.524747380000000,  0.348898030000000,  0.873584830000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.401162550000000,  0.774747380000000,  0.675849350000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.098898030000000,  0.725313200000000,  0.324150650000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.774686800000000,  0.401101970000000,  0.675849350000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.725252620000000,  0.098837450000000,  0.324150650000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.848837450000000,  0.024686800000000,  0.873584830000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.151101970000000,  0.975252620000000,  0.126415170000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.475313200000000,  0.651162550000000,  0.126415170000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.335051820000000,  0.835051820000000,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.585051820000000,  0.585051820000000,  0.000000000000000 ]    mass: 10.811000  - symbol: B  # 19    coordinates: [  0.914948180000000,  0.914948180000000,  0.000000000000000 ]    mass: 10.811000  - symbol: B  # 20    coordinates: [  0.664948180000000,  0.164948180000000,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 21    coordinates: [  0.414948180000000,  0.414948180000000,  0.000000000000000 ]    mass: 10.811000  - symbol: B  # 22    coordinates: [  0.164948180000000,  0.664948180000000,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 23    coordinates: [  0.835051820000000,  0.335051820000000,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 24    coordinates: [  0.085051820000000,  0.085051820000000,  0.000000000000000 ]    mass: 10.811000  - symbol: B  # 25    coordinates: [  0.164875510000000,  0.955295460000000,  0.453771150000000 ]    mass: 10.811000  - symbol: B  # 26    coordinates: [  0.461104360000000,  0.414875510000000,  0.709580050000000 ]    mass: 10.811000  - symbol: B  # 27    coordinates: [  0.705295460000000,  0.751524310000000,  0.290419950000000 ]    mass: 10.811000  - symbol: B  # 28    coordinates: [  0.748475690000000,  0.794704540000000,  0.709580050000000 ]    mass: 10.811000  - symbol: B  # 29    coordinates: [  0.085124490000000,  0.038895640000000,  0.290419950000000 ]    mass: 10.811000  - symbol: B  # 30    coordinates: [  0.788895640000000,  0.998475690000000,  0.453771150000000 ]    mass: 10.811000  - symbol: B  # 31    coordinates: [  0.544704540000000,  0.335124490000000,  0.546228850000000 ]    mass: 10.811000  - symbol: B  # 32    coordinates: [  0.501524310000000,  0.711104360000000,  0.546228850000000 ]    mass: 10.811000  - symbol: B  # 33    coordinates: [  0.585124490000000,  0.294704540000000,  0.046228850000000 ]    mass: 10.811000  - symbol: B  # 34    coordinates: [  0.288895640000000,  0.835124490000000,  0.790419950000000 ]    mass: 10.811000  - symbol: B  # 35    coordinates: [  0.044704540000000,  0.498475690000000,  0.209580050000000 ]    mass: 10.811000  - symbol: B  # 36    coordinates: [  0.001524310000000,  0.455295460000000,  0.790419950000000 ]    mass: 10.811000  - symbol: B  # 37    coordinates: [  0.664875510000000,  0.211104360000000,  0.209580050000000 ]    mass: 10.811000  - symbol: B  # 38    coordinates: [  0.961104360000000,  0.251524310000000,  0.046228850000000 ]    mass: 10.811000  - symbol: B  # 39    coordinates: [  0.205295460000000,  0.914875510000000,  0.953771150000000 ]    mass: 10.811000  - symbol: B  # 40    coordinates: [  0.248475690000000,  0.538895640000000,  0.953771150000000 ]    mass: 10.811000  - symbol: Na # 41    coordinates: [  0.375000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 42    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 43    coordinates: [  0.875000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 44    coordinates: [  0.875000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 45    coordinates: [  0.875000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 46    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 47    coordinates: [  0.375000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 48    coordinates: [  0.375000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 49    coordinates: [  0.625000000000000,  0.964516630000000,  0.839516630000000 ]    mass: 22.989769  - symbol: Na # 50    coordinates: [  0.535483370000000,  0.875000000000000,  0.160483370000000 ]    mass: 22.989769  - symbol: Na # 51    coordinates: [  0.714516630000000,  0.375000000000000,  0.839516630000000 ]    mass: 22.989769  - symbol: Na # 52    coordinates: [  0.125000000000000,  0.785483370000000,  0.160483370000000 ]    mass: 22.989769  - symbol: Na # 53    coordinates: [  0.125000000000000,  0.285483370000000,  0.660483370000000 ]    mass: 22.989769  - symbol: Na # 54    coordinates: [  0.214516630000000,  0.375000000000000,  0.339516630000000 ]    mass: 22.989769  - symbol: Na # 55    coordinates: [  0.035483370000000,  0.875000000000000,  0.660483370000000 ]    mass: 22.989769  - symbol: Na # 56    coordinates: [  0.625000000000000,  0.464516630000000,  0.339516630000000 ]    mass: 22.989769  - symbol: Na # 57    coordinates: [  0.952911530000000,  0.952911530000000,  0.405823060000000 ]    mass: 22.989769  - symbol: Na # 58    coordinates: [  0.297088470000000,  0.202911530000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 59    coordinates: [  0.702911530000000,  0.797088470000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 60    coordinates: [  0.547088470000000,  0.547088470000000,  0.594176940000000 ]    mass: 22.989769  - symbol: Na # 61    coordinates: [  0.797088470000000,  0.297088470000000,  0.094176940000000 ]    mass: 22.989769  - symbol: Na # 62    coordinates: [  0.452911530000000,  0.047088470000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 63    coordinates: [  0.047088470000000,  0.452911530000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 64    coordinates: [  0.202911530000000,  0.702911530000000,  0.905823060000000 ]    mass: 22.989769  - symbol: S  # 65    coordinates: [  0.358744660000000,  0.884054180000000,  0.655485520000000 ]    mass: 32.065000  - symbol: S  # 66    coordinates: [  0.453259140000000,  0.608744660000000,  0.974690480000000 ]    mass: 32.065000  - symbol: S  # 67    coordinates: [  0.634054180000000,  0.478568660000000,  0.025309520000000 ]    mass: 32.065000  - symbol: S  # 68    coordinates: [  0.021431340000000,  0.865945820000000,  0.974690480000000 ]    mass: 32.065000  - symbol: S  # 69    coordinates: [  0.891255340000000,  0.046740860000000,  0.025309520000000 ]    mass: 32.065000  - symbol: S  # 70    coordinates: [  0.796740860000000,  0.271431340000000,  0.655485520000000 ]    mass: 32.065000  - symbol: S  # 71    coordinates: [  0.615945820000000,  0.141255340000000,  0.344514480000000 ]    mass: 32.065000  - symbol: S  # 72    coordinates: [  0.228568660000000,  0.703259140000000,  0.344514480000000 ]    mass: 32.065000  - symbol: S  # 73    coordinates: [  0.391255340000000,  0.365945820000000,  0.844514480000000 ]    mass: 32.065000  - symbol: S  # 74    coordinates: [  0.296740860000000,  0.641255340000000,  0.525309520000000 ]    mass: 32.065000  - symbol: S  # 75    coordinates: [  0.115945820000000,  0.771431340000000,  0.474690480000000 ]    mass: 32.065000  - symbol: S  # 76    coordinates: [  0.728568660000000,  0.384054180000000,  0.525309520000000 ]    mass: 32.065000  - symbol: S  # 77    coordinates: [  0.858744660000000,  0.203259140000000,  0.474690480000000 ]    mass: 32.065000  - symbol: S  # 78    coordinates: [  0.953259140000000,  0.978568660000000,  0.844514480000000 ]    mass: 32.065000  - symbol: S  # 79    coordinates: [  0.134054180000000,  0.108744660000000,  0.155485520000000 ]    mass: 32.065000  - symbol: S  # 80    coordinates: [  0.521431340000000,  0.546740860000000,  0.155485520000000 ]    mass: 32.065000  - symbol: S  # 81    coordinates: [  0.052633660000000,  0.827253610000000,  0.295447110000000 ]    mass: 32.065000  - symbol: S  # 82    coordinates: [  0.507186550000000,  0.302633660000000,  0.725380050000000 ]    mass: 32.065000  - symbol: S  # 83    coordinates: [  0.577253610000000,  0.781806500000000,  0.274619950000000 ]    mass: 32.065000  - symbol: S  # 84    coordinates: [  0.718193500000000,  0.922746390000000,  0.725380050000000 ]    mass: 32.065000  - symbol: S  # 85    coordinates: [  0.197366340000000,  0.992813450000000,  0.274619950000000 ]    mass: 32.065000  - symbol: S  # 86    coordinates: [  0.742813450000000,  0.968193500000000,  0.295447110000000 ]    mass: 32.065000  - symbol: S  # 87    coordinates: [  0.672746390000000,  0.447366340000000,  0.704552890000000 ]    mass: 32.065000  - symbol: S  # 88    coordinates: [  0.531806500000000,  0.757186550000000,  0.704552890000000 ]    mass: 32.065000  - symbol: S  # 89    coordinates: [  0.697366340000000,  0.422746390000000,  0.204552890000000 ]    mass: 32.065000  - symbol: S  # 90    coordinates: [  0.242813450000000,  0.947366340000000,  0.774619950000000 ]    mass: 32.065000  - symbol: S  # 91    coordinates: [  0.172746390000000,  0.468193500000000,  0.225380050000000 ]    mass: 32.065000  - symbol: S  # 92    coordinates: [  0.031806500000000,  0.327253610000000,  0.774619950000000 ]    mass: 32.065000  - symbol: S  # 93    coordinates: [  0.552633660000000,  0.257186550000000,  0.225380050000000 ]    mass: 32.065000  - symbol: S  # 94    coordinates: [  0.007186550000000,  0.281806500000000,  0.204552890000000 ]    mass: 32.065000  - symbol: S  # 95    coordinates: [  0.077253610000000,  0.802633660000000,  0.795447110000000 ]    mass: 32.065000  - symbol: S  # 96    coordinates: [  0.218193500000000,  0.492813450000000,  0.795447110000000 ]    mass: 32.065000  - symbol: S  # 97    coordinates: [  0.178535510000000,  0.007351160000000,  0.604893630000000 ]    mass: 32.065000  - symbol: S  # 98    coordinates: [  0.323641880000000,  0.428535510000000,  0.671184350000000 ]    mass: 32.065000  - symbol: S  # 99    coordinates: [  0.757351160000000,  0.652457530000000,  0.328815650000000 ]    mass: 32.065000  - symbol: S  # 100    coordinates: [  0.847542470000000,  0.742648840000000,  0.671184350000000 ]    mass: 32.065000  - symbol: S  # 101    coordinates: [  0.071464490000000,  0.176358120000000,  0.328815650000000 ]    mass: 32.065000  - symbol: S  # 102    coordinates: [  0.926358120000000,  0.097542470000000,  0.604893630000000 ]    mass: 32.065000  - symbol: S  # 103    coordinates: [  0.492648840000000,  0.321464490000000,  0.395106370000000 ]    mass: 32.065000  - symbol: S  # 104    coordinates: [  0.402457530000000,  0.573641880000000,  0.395106370000000 ]    mass: 32.065000  - symbol: S  # 105    coordinates: [  0.571464490000000,  0.242648840000000,  0.895106370000000 ]    mass: 32.065000  - symbol: S  # 106    coordinates: [  0.426358120000000,  0.821464490000000,  0.828815650000000 ]    mass: 32.065000  - symbol: S  # 107    coordinates: [  0.992648840000000,  0.597542470000000,  0.171184350000000 ]    mass: 32.065000  - symbol: S  # 108    coordinates: [  0.902457530000000,  0.507351160000000,  0.828815650000000 ]    mass: 32.065000  - symbol: S  # 109    coordinates: [  0.678535510000000,  0.073641880000000,  0.171184350000000 ]    mass: 32.065000  - symbol: S  # 110    coordinates: [  0.823641880000000,  0.152457530000000,  0.895106370000000 ]    mass: 32.065000  - symbol: S  # 111    coordinates: [  0.257351160000000,  0.928535510000000,  0.104893630000000 ]    mass: 32.065000  - symbol: S  # 112    coordinates: [  0.347542470000000,  0.676358120000000,  0.104893630000000 ]    mass: 32.065000  - symbol: S  # 113    coordinates: [  0.295526250000000,  0.941240290000000,  0.479724420000000 ]    mass: 32.065000  - symbol: S  # 114    coordinates: [  0.565801830000000,  0.545526250000000,  0.854285960000000 ]    mass: 32.065000  - symbol: S  # 115    coordinates: [  0.691240290000000,  0.711515870000000,  0.145714040000000 ]    mass: 32.065000  - symbol: S  # 116    coordinates: [  0.788484130000000,  0.808759710000000,  0.854285960000000 ]    mass: 32.065000  - symbol: S  # 117    coordinates: [  0.954473750000000,  0.934198170000000,  0.145714040000000 ]    mass: 32.065000  - symbol: S  # 118    coordinates: [  0.684198170000000,  0.038484130000000,  0.479724420000000 ]    mass: 32.065000  - symbol: S  # 119    coordinates: [  0.558759710000000,  0.204473750000000,  0.520275580000000 ]    mass: 32.065000  - symbol: S  # 120    coordinates: [  0.461515870000000,  0.815801830000000,  0.520275580000000 ]    mass: 32.065000  - symbol: S  # 121    coordinates: [  0.454473750000000,  0.308759710000000,  0.020275580000000 ]    mass: 32.065000  - symbol: S  # 122    coordinates: [  0.184198170000000,  0.704473750000000,  0.645714040000000 ]    mass: 32.065000  - symbol: S  # 123    coordinates: [  0.058759710000000,  0.538484130000000,  0.354285960000000 ]    mass: 32.065000  - symbol: S  # 124    coordinates: [  0.961515870000000,  0.441240290000000,  0.645714040000000 ]    mass: 32.065000  - symbol: S  # 125    coordinates: [  0.795526250000000,  0.315801830000000,  0.354285960000000 ]    mass: 32.065000  - symbol: S  # 126    coordinates: [  0.065801830000000,  0.211515870000000,  0.020275580000000 ]    mass: 32.065000  - symbol: S  # 127    coordinates: [  0.191240290000000,  0.045526250000000,  0.979724420000000 ]    mass: 32.065000  - symbol: S  # 128    coordinates: [  0.288484130000000,  0.434198170000000,  0.979724420000000 ]    mass: 32.065000  - symbol: S  # 129    coordinates: [  0.125000000000000,  0.072479130000000,  0.447479130000000 ]    mass: 32.065000  - symbol: S  # 130    coordinates: [  0.427520870000000,  0.375000000000000,  0.552520870000000 ]    mass: 32.065000  - symbol: S  # 131    coordinates: [  0.822479130000000,  0.875000000000000,  0.447479130000000 ]    mass: 32.065000  - symbol: S  # 132    coordinates: [  0.625000000000000,  0.677520870000000,  0.552520870000000 ]    mass: 32.065000  - symbol: S  # 133    coordinates: [  0.625000000000000,  0.177520870000000,  0.052520870000000 ]    mass: 32.065000  - symbol: S  # 134    coordinates: [  0.322479130000000,  0.875000000000000,  0.947479130000000 ]    mass: 32.065000  - symbol: S  # 135    coordinates: [  0.927520870000000,  0.375000000000000,  0.052520870000000 ]    mass: 32.065000  - symbol: S  # 136    coordinates: [  0.125000000000000,  0.572479130000000,  0.947479130000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.069482780700161,     0.038409665425415 ] # a*  - [     0.069482780700161,     0.000000000000000,     0.038409665425415 ] # b*  - [     0.069482780700161,     0.069482780700161,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    14.392054979999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.392054979999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.035113530000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.151132260000000,  0.475282910000000,  0.749969710000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.975282910000000,  0.848867740000000,  0.499969710000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.024717090000000,  0.151132260000000,  0.499969710000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.348867740000000,  0.475282910000000,  0.500030290000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.651132260000000,  0.524717090000000,  0.500030290000000 ]    mass: 10.811000    reduced_to: 5  - 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