# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/41b9133c-96c4-434d-a694-cffc455378e1/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 BaWN3 / P2_1/c (14) / materials id 989622](https://mdr.nims.go.jp/datasets/93df24e0-d71e-4f40-a9ca-ba07a9f6f9b6) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.536997030000000, 0.000000000000000, 0.166360140000000 ] # a - [ 0.000000000000000, 5.725243020000000, 0.000000000000000 ] # b - [ -6.623348620000000, 0.000000000000000, 7.451690330000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.708114130000000, 0.263907950000000, 0.367117130000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.291885870000000, 0.736092050000000, 0.632882870000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.291885870000000, 0.763907950000000, 0.132882870000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.708114130000000, 0.236092050000000, 0.867117130000000 ] mass: 137.327000 - symbol: W # 5 coordinates: [ 0.156946380000000, 0.238964670000000, 0.359860850000000 ] mass: 183.840000 - symbol: W # 6 coordinates: [ 0.156946380000000, 0.261035330000000, 0.859860850000000 ] mass: 183.840000 - symbol: W # 7 coordinates: [ 0.843053620000000, 0.738964670000000, 0.140139150000000 ] mass: 183.840000 - symbol: W # 8 coordinates: [ 0.843053620000000, 0.761035330000000, 0.640139150000000 ] mass: 183.840000 - symbol: N # 9 coordinates: [ 0.871462040000000, 0.434007990000000, 0.702741560000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.128537960000000, 0.565992010000000, 0.297258440000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.581359010000000, 0.934687530000000, 0.569723120000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.581359010000000, 0.565312470000000, 0.069723120000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.128537960000000, 0.934007990000000, 0.797258440000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.201075930000000, 0.247301200000000, 0.058512620000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.418640990000000, 0.434687530000000, 0.930276880000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.798924070000000, 0.752698800000000, 0.941487380000000 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.201075930000000, 0.252698800000000, 0.558512620000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.418640990000000, 0.065312470000000, 0.430276880000000 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.798924070000000, 0.747301200000000, 0.441487380000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.871462040000000, 0.065992010000000, 0.202741560000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.130125914948653, 0.000000000000000, 0.115660911958669 ] # a* - [ 0.000000000000000, 0.174665074741229, 0.000000000000000 ] # b* - [ -0.002905081192295, 0.000000000000000, 0.131615592041655 ] # c*unit_cell: lattice: - [ 7.536997030000000, 0.000000000000000, 0.166360140000000 ] # a - [ 0.000000000000000, 5.725243020000000, 0.000000000000000 ] # b - [ -6.623348620000000, 0.000000000000000, 7.451690330000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.708114130000000, 0.263907950000000, 0.367117130000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.291885870000000, 0.736092050000000, 0.632882870000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.291885870000000, 0.763907950000000, 0.132882870000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.708114130000000, 0.236092050000000, 0.867117130000000 ] mass: 137.327000 reduced_to: 4 - symbol: W # 5 coordinates: [ 0.156946380000000, 0.238964670000000, 0.359860850000000 ] mass: 183.840000 reduced_to: 5 - symbol: W # 6 coordinates: [ 0.156946380000000, 0.261035330000000, 0.859860850000000 ] mass: 183.840000 reduced_to: 6 - symbol: W # 7 coordinates: [ 0.843053620000000, 0.738964670000000, 0.140139150000000 ] mass: 183.840000 reduced_to: 7 - symbol: W # 8 coordinates: [ 0.843053620000000, 0.761035330000000, 0.640139150000000 ] mass: 183.840000 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.871462040000000, 0.434007990000000, 0.702741560000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.128537960000000, 0.565992010000000, 0.297258440000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.581359010000000, 0.934687530000000, 0.569723120000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.581359010000000, 0.565312470000000, 0.069723120000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.128537960000000, 0.934007990000000, 0.797258440000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.201075930000000, 0.247301200000000, 0.058512620000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.418640990000000, 0.434687530000000, 0.930276880000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.798924070000000, 0.752698800000000, 0.941487380000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.201075930000000, 0.252698800000000, 0.558512620000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.418640990000000, 0.065312470000000, 0.430276880000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.798924070000000, 0.747301200000000, 0.441487380000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.871462040000000, 0.065992010000000, 0.202741560000000 ] mass: 14.006700 reduced_to: 20supercell: lattice: - [ 15.073994060000000, 0.000000000000000, 0.332720280000000 ] # a - [ 0.000000000000000, 11.450486039999999, 0.000000000000000 ] # b - [ -6.623348620000000, 0.000000000000000, 7.451690330000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.354057065000000, 0.131953975000000, 0.367117130000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.854057065000000, 0.131953975000000, 0.367117130000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.354057065000000, 0.631953975000000, 0.367117130000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.854057065000000, 0.631953975000000, 0.367117130000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.145942935000000, 0.368046025000000, 0.632882870000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.645942935000000, 0.368046025000000, 0.632882870000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.145942935000000, 0.868046025000000, 0.632882870000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.645942935000000, 0.868046025000000, 0.632882870000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.145942935000000, 0.381953975000000, 0.132882870000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.645942935000000, 0.381953975000000, 0.132882870000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.145942935000000, 0.881953975000000, 0.132882870000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.645942935000000, 0.881953975000000, 0.132882870000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.354057065000000, 0.118046025000000, 0.867117130000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.854057065000000, 0.118046025000000, 0.867117130000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.354057065000000, 0.618046025000000, 0.867117130000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.854057065000000, 0.618046025000000, 0.867117130000000 ] mass: 137.327000 reduced_to: 13 - symbol: W # 17 coordinates: [ 0.078473190000000, 0.119482335000000, 0.359860850000000 ] mass: 183.840000 reduced_to: 17 - symbol: W # 18 coordinates: [ 0.578473190000000, 0.119482335000000, 0.359860850000000 ] mass: 183.840000 reduced_to: 17 - symbol: W # 19 coordinates: [ 0.078473190000000, 0.619482335000000, 0.359860850000000 ] mass: 183.840000 reduced_to: 17 - symbol: W # 20 coordinates: [ 0.578473190000000, 0.619482335000000, 0.359860850000000 ] mass: 183.840000 reduced_to: 17 - symbol: W # 21 coordinates: [ 0.078473190000000, 0.130517665000000, 0.859860850000000 ] mass: 183.840000 reduced_to: 21 - symbol: W # 22 coordinates: [ 0.578473190000000, 0.130517665000000, 0.859860850000000 ] mass: 183.840000 reduced_to: 21 - symbol: W # 23 coordinates: [ 0.078473190000000, 0.630517665000000, 0.859860850000000 ] mass: 183.840000 reduced_to: 21 - symbol: W # 24 coordinates: [ 0.578473190000000, 0.630517665000000, 0.859860850000000 ] mass: 183.840000 reduced_to: 21 - symbol: W # 25 coordinates: [ 0.421526810000000, 0.369482335000000, 0.140139150000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 26 coordinates: [ 0.921526810000000, 0.369482335000000, 0.140139150000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 27 coordinates: [ 0.421526810000000, 0.869482335000000, 0.140139150000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 28 coordinates: [ 0.921526810000000, 0.869482335000000, 0.140139150000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 29 coordinates: [ 0.421526810000000, 0.380517665000000, 0.640139150000000 ] mass: 183.840000 reduced_to: 29 - symbol: W # 30 coordinates: [ 0.921526810000000, 0.380517665000000, 0.640139150000000 ] mass: 183.840000 reduced_to: 29 - symbol: W # 31 coordinates: [ 0.421526810000000, 0.880517665000000, 0.640139150000000 ] mass: 183.840000 reduced_to: 29 - symbol: W # 32 coordinates: [ 0.921526810000000, 0.880517665000000, 0.640139150000000 ] mass: 183.840000 reduced_to: 29 - symbol: N # 33 coordinates: [ 0.435731020000000, 0.217003995000000, 0.702741560000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.935731020000000, 0.217003995000000, 0.702741560000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.435731020000000, 0.717003995000000, 0.702741560000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.935731020000000, 0.717003995000000, 0.702741560000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.064268980000000, 0.282996005000000, 0.297258440000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.564268980000000, 0.282996005000000, 0.297258440000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.064268980000000, 0.782996005000000, 0.297258440000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 40 coordinates: [ 0.564268980000000, 0.782996005000000, 0.297258440000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 41 coordinates: [ 0.290679505000000, 0.467343765000000, 0.569723120000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.790679505000000, 0.467343765000000, 0.569723120000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.290679505000000, 0.967343765000000, 0.569723120000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 44 coordinates: [ 0.790679505000000, 0.967343765000000, 0.569723120000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 45 coordinates: [ 0.290679505000000, 0.282656235000000, 0.069723120000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.790679505000000, 0.282656235000000, 0.069723120000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 47 coordinates: [ 0.290679505000000, 0.782656235000000, 0.069723120000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 48 coordinates: [ 0.790679505000000, 0.782656235000000, 0.069723120000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 49 coordinates: [ 0.064268980000000, 0.467003995000000, 0.797258440000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.564268980000000, 0.467003995000000, 0.797258440000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.064268980000000, 0.967003995000000, 0.797258440000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.564268980000000, 0.967003995000000, 0.797258440000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 53 coordinates: [ 0.100537965000000, 0.123650600000000, 0.058512620000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.600537965000000, 0.123650600000000, 0.058512620000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 55 coordinates: [ 0.100537965000000, 0.623650600000000, 0.058512620000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 56 coordinates: [ 0.600537965000000, 0.623650600000000, 0.058512620000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 57 coordinates: [ 0.209320495000000, 0.217343765000000, 0.930276880000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.709320495000000, 0.217343765000000, 0.930276880000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 59 coordinates: [ 0.209320495000000, 0.717343765000000, 0.930276880000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 60 coordinates: [ 0.709320495000000, 0.717343765000000, 0.930276880000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 61 coordinates: [ 0.399462035000000, 0.376349400000000, 0.941487380000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.899462035000000, 0.376349400000000, 0.941487380000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 63 coordinates: [ 0.399462035000000, 0.876349400000000, 0.941487380000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 64 coordinates: [ 0.899462035000000, 0.876349400000000, 0.941487380000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 65 coordinates: [ 0.100537965000000, 0.126349400000000, 0.558512620000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.600537965000000, 0.126349400000000, 0.558512620000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 67 coordinates: [ 0.100537965000000, 0.626349400000000, 0.558512620000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 68 coordinates: [ 0.600537965000000, 0.626349400000000, 0.558512620000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 69 coordinates: [ 0.209320495000000, 0.032656235000000, 0.430276880000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 70 coordinates: [ 0.709320495000000, 0.032656235000000, 0.430276880000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 71 coordinates: [ 0.209320495000000, 0.532656235000000, 0.430276880000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 72 coordinates: [ 0.709320495000000, 0.532656235000000, 0.430276880000000 ] mass: 14.006700 reduced_to: 69 - symbol: N # 73 coordinates: [ 0.399462035000000, 0.373650600000000, 0.441487380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.899462035000000, 0.373650600000000, 0.441487380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.399462035000000, 0.873650600000000, 0.441487380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.899462035000000, 0.873650600000000, 0.441487380000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.435731020000000, 0.032996005000000, 0.202741560000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 78 coordinates: [ 0.935731020000000, 0.032996005000000, 0.202741560000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 79 coordinates: [ 0.435731020000000, 0.532996005000000, 0.202741560000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 80 coordinates: [ 0.935731020000000, 0.532996005000000, 0.202741560000000 ] mass: 14.006700 reduced_to: 77born_effective_charge:- # 1 (Ba) - [ 2.879808110000000, 0.128285530000000, -0.182900000000000 ] - [ -0.338585640000000, 2.680059440000000, 0.076693660000000 ] - [ -0.113977440000000, 0.176634170000000, 2.737033430000000 ]- # 2 (Ba) - [ 2.879808110000000, 0.128285530000000, -0.182900000000000 ] - [ -0.338585640000000, 2.680059440000000, 0.076693660000000 ] - [ -0.113977440000000, 0.176634170000000, 2.737033430000000 ]- # 3 (Ba) - [ 2.879808110000000, -0.128285530000000, -0.182900000000000 ] - [ 0.338585640000000, 2.680059440000000, -0.076693660000000 ] - [ -0.113977440000000, -0.176634170000000, 2.737033430000000 ]- # 4 (Ba) - [ 2.879808110000000, -0.128285530000000, -0.182900000000000 ] - [ 0.338585640000000, 2.680059440000000, -0.076693660000000 ] - [ -0.113977440000000, -0.176634170000000, 2.737033430000000 ]- # 5 (W) - [ 4.754369370000000, -1.451510470000000, 0.993145800000000 ] - [ -0.075643610000000, 5.042334920000000, 0.372142350000000 ] - [ 1.597117540000000, -1.410636460000000, 4.663361050000000 ]- # 6 (W) - [ 4.754369370000000, 1.451510470000000, 0.993145800000000 ] - [ 0.075643610000000, 5.042334920000000, -0.372142350000000 ] - [ 1.597117540000000, 1.410636460000000, 4.663361050000000 ]- # 7 (W) - [ 4.754369370000000, 1.451510470000000, 0.993145800000000 ] - [ 0.075643610000000, 5.042334920000000, -0.372142350000000 ] - [ 1.597117540000000, 1.410636460000000, 4.663361050000000 ]- # 8 (W) - [ 4.754369370000000, -1.451510470000000, 0.993145800000000 ] - [ -0.075643610000000, 5.042334920000000, 0.372142350000000 ] - [ 1.597117540000000, -1.410636460000000, 4.663361050000000 ]- # 9 (N) - [ -2.218227670000000, 1.557062050000000, -1.228502740000000 ] - [ 0.706453660000000, -4.806670850000000, 1.925640950000000 ] - [ -1.115075510000000, 2.495798620000000, -2.971396580000000 ]- # 10 (N) - [ -2.218227670000000, 1.557062050000000, -1.228502740000000 ] - [ 0.706453660000000, -4.806670850000000, 1.925640950000000 ] - [ -1.115075510000000, 2.495798620000000, -2.971396580000000 ]- # 11 (N) - [ -3.388214080000000, 1.036817040000000, -0.325052940000000 ] - [ 1.010587070000000, -1.191743560000000, 0.046066240000000 ] - [ -1.351614710000000, 0.663029600000000, -1.234790710000000 ]- # 12 (N) - [ -3.388214080000000, -1.036817040000000, -0.325052940000000 ] - [ -1.010587070000000, -1.191743560000000, -0.046066240000000 ] - [ -1.351614710000000, -0.663029600000000, -1.234790710000000 ]- # 13 (N) - [ -2.218227670000000, -1.557062050000000, -1.228502740000000 ] - [ -0.706453660000000, -4.806670850000000, -1.925640950000000 ] - [ -1.115075510000000, -2.495798620000000, -2.971396580000000 ]- # 14 (N) - [ -2.027735740000000, -0.095337070000000, 0.743309880000000 ] - [ -0.495947740000000, -1.723979950000000, 0.816801070000000 ] - [ 0.983550120000000, 0.188430550000000, -3.194207180000000 ]- # 15 (N) - [ -3.388214080000000, -1.036817040000000, -0.325052940000000 ] - [ -1.010587070000000, -1.191743560000000, -0.046066240000000 ] - [ -1.351614710000000, -0.663029600000000, -1.234790710000000 ]- # 16 (N) - [ -2.027735740000000, -0.095337070000000, 0.743309880000000 ] - [ -0.495947740000000, -1.723979950000000, 0.816801070000000 ] - 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