# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/db96d5e9-7f82-4487-9e8e-5b21a7223d16/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 Nd3SiAgS7 / P6_3 (173) / materials id 864666](https://mdr.nims.go.jp/datasets/c026bd30-424d-4cce-a9ac-7e16b4f21b67) ## 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: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.160422890000000, -0.000000020000000, 0.000000000000000 ] # a - [ -5.080211440000000, 8.799184350000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.695316370000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.764488380000000, 0.640468660000000, 0.750172850000000 ] mass: 144.242000 - symbol: Nd # 2 coordinates: [ 0.235511620000000, 0.359531340000000, 0.250172850000000 ] mass: 144.242000 - symbol: Nd # 3 coordinates: [ 0.875980260000000, 0.235511620000000, 0.750172850000000 ] mass: 144.242000 - symbol: Nd # 4 coordinates: [ 0.359531340000000, 0.124019740000000, 0.750172850000000 ] mass: 144.242000 - symbol: Nd # 5 coordinates: [ 0.640468660000000, 0.875980260000000, 0.250172850000000 ] mass: 144.242000 - symbol: Nd # 6 coordinates: [ 0.124019740000000, 0.764488380000000, 0.250172850000000 ] mass: 144.242000 - symbol: Si # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.336076700000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.836076700000000 ] mass: 28.085500 - symbol: Ag # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.709346780000000 ] mass: 107.868200 - symbol: Ag # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.209346780000000 ] mass: 107.868200 - symbol: S # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.966050350000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.466050350000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.887630230000000, 0.476876210000000, 0.482868870000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.112369770000000, 0.523123790000000, 0.982868870000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.589245980000000, 0.112369770000000, 0.482868870000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.523123790000000, 0.410754020000000, 0.482868870000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.476876210000000, 0.589245980000000, 0.982868870000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.410754020000000, 0.887630230000000, 0.982868870000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.822629850000000, 0.730635280000000, 0.237671100000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.177370150000000, 0.269364720000000, 0.737671100000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.908005420000000, 0.177370150000000, 0.237671100000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.269364720000000, 0.091994580000000, 0.237671100000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.730635280000000, 0.908005420000000, 0.737671100000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.091994580000000, 0.822629850000000, 0.737671100000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.098421100377690, 0.056823448650230, 0.000000000000000 ] # a* - [ 0.000000000223705, 0.113646897412312, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.175582871088160 ] # c*unit_cell: lattice: - [ 10.160422890000000, -0.000000020000000, 0.000000000000000 ] # a - [ -5.080211440000000, 8.799184350000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.695316370000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.764488380000000, 0.640468660000000, 0.750172850000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.235511620000000, 0.359531340000000, 0.250172850000000 ] mass: 144.242000 reduced_to: 2 - symbol: Nd # 3 coordinates: [ 0.875980260000000, 0.235511620000000, 0.750172850000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.359531340000000, 0.124019740000000, 0.750172850000000 ] mass: 144.242000 reduced_to: 4 - symbol: Nd # 5 coordinates: [ 0.640468660000000, 0.875980260000000, 0.250172850000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.124019740000000, 0.764488380000000, 0.250172850000000 ] mass: 144.242000 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.336076700000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.836076700000000 ] mass: 28.085500 reduced_to: 8 - symbol: Ag # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.709346780000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.209346780000000 ] mass: 107.868200 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.966050350000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.466050350000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.887630230000000, 0.476876210000000, 0.482868870000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.112369770000000, 0.523123790000000, 0.982868870000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.589245980000000, 0.112369770000000, 0.482868870000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.523123790000000, 0.410754020000000, 0.482868870000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.476876210000000, 0.589245980000000, 0.982868870000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.410754020000000, 0.887630230000000, 0.982868870000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.822629850000000, 0.730635280000000, 0.237671100000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.177370150000000, 0.269364720000000, 0.737671100000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.908005420000000, 0.177370150000000, 0.237671100000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.269364720000000, 0.091994580000000, 0.237671100000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.730635280000000, 0.908005420000000, 0.737671100000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.091994580000000, 0.822629850000000, 0.737671100000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 10.160422890000000, -0.000000020000000, 0.000000000000000 ] # a - [ -5.080211440000000, 8.799184350000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.390632739999999 ] # c points: - symbol: Nd # 1 coordinates: [ 0.764488380000000, 0.640468660000000, 0.375086425000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.764488380000000, 0.640468660000000, 0.875086425000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 3 coordinates: [ 0.235511620000000, 0.359531340000000, 0.125086425000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.235511620000000, 0.359531340000000, 0.625086425000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 5 coordinates: [ 0.875980260000000, 0.235511620000000, 0.375086425000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.875980260000000, 0.235511620000000, 0.875086425000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 7 coordinates: [ 0.359531340000000, 0.124019740000000, 0.375086425000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 8 coordinates: [ 0.359531340000000, 0.124019740000000, 0.875086425000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 9 coordinates: [ 0.640468660000000, 0.875980260000000, 0.125086425000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 10 coordinates: [ 0.640468660000000, 0.875980260000000, 0.625086425000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 11 coordinates: [ 0.124019740000000, 0.764488380000000, 0.125086425000000 ] mass: 144.242000 reduced_to: 11 - symbol: Nd # 12 coordinates: [ 0.124019740000000, 0.764488380000000, 0.625086425000000 ] mass: 144.242000 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.168038350000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.668038350000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.418038350000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.918038350000000 ] mass: 28.085500 reduced_to: 15 - symbol: Ag # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.354673390000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.854673390000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.104673390000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.604673390000000 ] mass: 107.868200 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.483025175000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.983025175000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.233025175000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.733025175000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.887630230000000, 0.476876210000000, 0.241434435000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.887630230000000, 0.476876210000000, 0.741434435000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.112369770000000, 0.523123790000000, 0.491434435000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.112369770000000, 0.523123790000000, 0.991434435000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.589245980000000, 0.112369770000000, 0.241434435000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.589245980000000, 0.112369770000000, 0.741434435000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.523123790000000, 0.410754020000000, 0.241434435000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.523123790000000, 0.410754020000000, 0.741434435000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.476876210000000, 0.589245980000000, 0.491434435000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.476876210000000, 0.589245980000000, 0.991434435000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.410754020000000, 0.887630230000000, 0.491434435000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.410754020000000, 0.887630230000000, 0.991434435000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.822629850000000, 0.730635280000000, 0.118835550000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.822629850000000, 0.730635280000000, 0.618835550000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.177370150000000, 0.269364720000000, 0.368835550000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.177370150000000, 0.269364720000000, 0.868835550000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.908005420000000, 0.177370150000000, 0.118835550000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.908005420000000, 0.177370150000000, 0.618835550000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.269364720000000, 0.091994580000000, 0.118835550000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.269364720000000, 0.091994580000000, 0.618835550000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.730635280000000, 0.908005420000000, 0.368835550000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.730635280000000, 0.908005420000000, 0.868835550000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.091994580000000, 0.822629850000000, 0.368835550000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.091994580000000, 0.822629850000000, 0.868835550000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (Nd) - [ 3.464051220000000, 0.127569070000000, -0.341751770000000 ] - [ 0.039480590000000, 4.710727780000000, 0.557869190000000 ] - [ -0.228080140000000, 0.147500000000000, 3.934348350000000 ]- # 2 (Nd) - [ 3.464051220000000, 0.127569070000000, 0.341751770000000 ] - [ 0.039480590000000, 4.710727780000000, -0.557869190000000 ] - [ 0.228080140000000, -0.147500000000000, 3.934348350000000 ]- # 3 (Nd) - [ 4.326724015298348, -0.537544962062681, 0.654004776166364 ] - [ -0.625633439032025, 3.848054984701652, 0.017031120147968 ] - [ 0.241778816722593, 0.123773195251151, 3.934348350000000 ]- # 4 (Nd) - [ 4.471393264516641, 0.542108609389564, -0.312253006166364 ] - [ 0.454020131827288, 3.703385735483359, -0.574900310147968 ] - [ -0.013698676722593, -0.271273195251151, 3.934348350000000 ]- # 5 (Nd) - [ 4.471393264516641, 0.542108609389564, 0.312253006166364 ] - [ 0.454020131827288, 3.703385735483359, 0.574900310147968 ] - [ 0.013698676722593, 0.271273195251151, 3.934348350000000 ]- # 6 (Nd) - [ 4.326724015298348, -0.537544962062681, -0.654004776166364 ] - [ -0.625633439032025, 3.848054984701652, -0.017031120147968 ] - [ -0.241778816722593, -0.123773195251151, 3.934348350000000 ]- # 7 (Si) - [ 2.765024750000000, -0.210843960000000, 0.000000000000000 ] - [ 0.210843960000000, 2.765024760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.383129110000000 ]- # 8 (Si) - [ 2.765024758027230, -0.210843955560386, 0.000000000000000 ] - [ 0.210843964439614, 2.765024751972770, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.383129110000000 ]- # 9 (Ag) - [ 0.337023080000000, 0.020122370000000, 0.000000000000000 ] - [ -0.020122370000000, 0.337023070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.646566370000000 ]- # 10 (Ag) - [ 0.337023072449683, 0.020122365659424, 0.000000000000000 ] - [ -0.020122374340576, 0.337023077550317, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.646566370000000 ]- # 11 (S) - [ -1.829581190000000, 0.067675370000000, 0.000000000000000 ] - [ -0.067675370000000, -1.829581190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.555775750000000 ]- # 12 (S) - [ -1.829581190169227, 0.067675369964858, 0.000000000000000 ] - [ -0.067675370035142, -1.829581189830773, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.555775750000000 ]- # 13 (S) - [ -2.130154150000000, -0.027051970000000, -0.194999910000000 ] - [ -0.137823320000000, -2.606572170000000, 0.167080060000000 ] - [ -0.087019280000000, 0.217394800000000, -1.636763630000000 ]- # 14 (S) - [ -2.130154150000000, -0.027051970000000, 0.194999910000000 ] - [ -0.137823320000000, -2.606572170000000, -0.167080060000000 ] - [ 0.087019280000000, -0.217394800000000, -1.636763630000000 ]- # 15 (S) - [ -2.416074570295992, 0.302899552228752, 0.242195531729165 ] - [ 0.192128201123052, -2.320651749704008, 0.085334845920224 ] - [ 0.231779059258097, -0.033336493129749, -1.636763630000000 ]- # 16 (S) - [ -2.558860759936659, -0.109690556037029, -0.047195621729165 ] - [ -0.220461907161175, -2.177865560063341, -0.252414905920224 ] - [ -0.144759779258097, -0.184058306870251, -1.636763630000000 ]- # 17 (S) - [ -2.558860759936659, -0.109690556037029, 0.047195621729165 ] - [ -0.220461907161175, -2.177865560063341, 0.252414905920224 ] - [ 0.144759779258097, 0.184058306870251, -1.636763630000000 ]- # 18 (S) - [ -2.416074570295992, 0.302899552228752, -0.242195531729165 ] - [ 0.192128201123052, -2.320651749704008, -0.085334845920224 ] - [ -0.231779059258097, 0.033336493129749, -1.636763630000000 ]- # 19 (S) - [ -2.718522830000000, 0.186654740000000, -0.056443330000000 ] - [ 0.303483750000000, -1.567840950000000, -0.112052380000000 ] - [ 0.073179210000000, -0.144835700000000, -2.788891290000000 ]- # 20 (S) - [ -2.718522830000000, 0.186654740000000, 0.056443330000000 ] - [ 0.303483750000000, -1.567840950000000, 0.112052380000000 ] - [ -0.073179210000000, 0.144835700000000, -2.788891290000000 ]- # 21 (S) - [ -2.067747611756968, -0.679208998799973, -0.068818542610918 ] - [ -0.562379986177131, -2.218616168243032, 0.104907547495720 ] - [ -0.162021000428189, 0.009042795257458, -2.788891290000000 ]- # 22 (S) - [ -1.643275227997658, 0.317310740962394, 0.125261872610918 ] - [ 0.434139753852709, -2.643088552002342, 0.007144832504280 ] - [ 0.088841790428189, 0.135792904742542, -2.788891290000000 ]- # 23 (S) - [ -1.643275227997658, 0.317310740962394, -0.125261872610918 ] - [ 0.434139753852709, -2.643088552002342, -0.007144832504280 ] - [ -0.088841790428189, -0.135792904742542, -2.788891290000000 ]- # 24 (S) - [ -2.067747611756968, -0.679208998799973, 0.068818542610918 ] - [ -0.562379986177131, -2.218616168243032, -0.104907547495720 ] - [ 0.162021000428189, -0.009042795257458, -2.788891290000000 ]dielectric_constant: - [ 8.016308640000000, 0.000012940000000, 0.000000000000000 ] - [ -0.000012940000000, 8.016308640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.757083770000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000196842, 0.0000000000000000 ] forces: - [ -0.0636722600000000, -0.0088367800000000, 0.0025733700000000 ] - [ 0.0005082400000000, -0.0001020500000000, 0.0001833800000000 ] - [ 0.0012516400000000, 0.0010047200000000, 0.0005064900000000 ] - [ 0.0012356500000000, 0.0035649300000000, -0.0019550100000000 ] - [ 0.0022716100000000, -0.0056305600000000, 0.0015475500000000 ] - [ 0.0002269700000000, 0.0000471100000000, -0.0003125600000000 ] - [ 0.0022025700000000, 0.0055864900000000, -0.0013619400000000 ] - [ -0.0001877900000000, -0.0002921400000000, 0.0000850100000000 ] - [ 0.0011938900000000, -0.0019281800000000, 0.0054110300000000 ] - [ -0.0007425200000000, -0.0025887900000000, -0.0045514000000000 ] - [ 0.0024327700000000, 0.0007714300000000, -0.0058763200000000 ] - [ 0.0030604900000000, 0.0008746500000000, 0.0060624000000000 ] - [ -0.0123677300000000, -0.0041551800000000, -0.0010466100000000 ] - 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