# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/42f2e9c0-7641-4f2b-9ba5-d8a0ae82ba3a/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 La3SiAgS7 / P6_3 (173) / materials id 17719](https://mdr.nims.go.jp/datasets/53bd9e63-67f8-45e7-b1a5-c78cfba35052) ## 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: - [ 10.313143450000000, -0.000000020000000, 0.000000000000000 ] # a - [ -5.156571720000000, 8.931444239999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.752036480000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.203063200000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.703063200000000 ] mass: 28.085500 - symbol: S # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.836559070000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.336559070000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.590849870000000, 0.475626660000000, 0.846071330000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.115223200000000, 0.590849870000000, 0.346071330000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.475626660000000, 0.884776800000000, 0.346071330000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.524373340000000, 0.115223200000000, 0.846071330000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.089379770000000, 0.265889500000000, 0.105714790000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.823490270000000, 0.089379770000000, 0.605714790000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.265889500000000, 0.176509730000000, 0.605714790000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.734110500000000, 0.823490270000000, 0.105714790000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.176509730000000, 0.910620230000000, 0.105714790000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.910620230000000, 0.734110500000000, 0.605714790000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.409150130000000, 0.524373340000000, 0.346071330000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.884776800000000, 0.409150130000000, 0.846071330000000 ] mass: 32.065000 - symbol: Ag # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.576033080000000 ] mass: 107.868200 - symbol: Ag # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.076033080000000 ] mass: 107.868200 - symbol: La # 19 coordinates: [ 0.236715290000000, 0.877201300000000, 0.617362110000000 ] mass: 138.905470 - symbol: La # 20 coordinates: [ 0.359513990000000, 0.236715290000000, 0.117362110000000 ] mass: 138.905470 - symbol: La # 21 coordinates: [ 0.877201300000000, 0.640486010000000, 0.117362110000000 ] mass: 138.905470 - symbol: La # 22 coordinates: [ 0.122798700000000, 0.359513990000000, 0.617362110000000 ] mass: 138.905470 - symbol: La # 23 coordinates: [ 0.640486010000000, 0.763284710000000, 0.617362110000000 ] mass: 138.905470 - symbol: La # 24 coordinates: [ 0.763284710000000, 0.122798700000000, 0.117362110000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.096963647016821, 0.055981987530720, 0.000000000000000 ] # a* - [ 0.000000000217129, 0.111963975170005, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.173851470427392 ] # c*unit_cell: lattice: - [ 10.313143450000000, -0.000000020000000, 0.000000000000000 ] # a - [ -5.156571720000000, 8.931444239999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.752036480000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.203063200000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.703063200000000 ] mass: 28.085500 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.836559070000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.336559070000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.590849870000000, 0.475626660000000, 0.846071330000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.115223200000000, 0.590849870000000, 0.346071330000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.475626660000000, 0.884776800000000, 0.346071330000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.524373340000000, 0.115223200000000, 0.846071330000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.089379770000000, 0.265889500000000, 0.105714790000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.823490270000000, 0.089379770000000, 0.605714790000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.265889500000000, 0.176509730000000, 0.605714790000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.734110500000000, 0.823490270000000, 0.105714790000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.176509730000000, 0.910620230000000, 0.105714790000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.910620230000000, 0.734110500000000, 0.605714790000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.409150130000000, 0.524373340000000, 0.346071330000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.884776800000000, 0.409150130000000, 0.846071330000000 ] mass: 32.065000 reduced_to: 16 - symbol: Ag # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.576033080000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.076033080000000 ] mass: 107.868200 reduced_to: 18 - symbol: La # 19 coordinates: [ 0.236715290000000, 0.877201300000000, 0.617362110000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 20 coordinates: [ 0.359513990000000, 0.236715290000000, 0.117362110000000 ] mass: 138.905470 reduced_to: 20 - symbol: La # 21 coordinates: [ 0.877201300000000, 0.640486010000000, 0.117362110000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 22 coordinates: [ 0.122798700000000, 0.359513990000000, 0.617362110000000 ] mass: 138.905470 reduced_to: 22 - symbol: La # 23 coordinates: [ 0.640486010000000, 0.763284710000000, 0.617362110000000 ] mass: 138.905470 reduced_to: 23 - symbol: La # 24 coordinates: [ 0.763284710000000, 0.122798700000000, 0.117362110000000 ] mass: 138.905470 reduced_to: 24supercell: lattice: - [ 10.313143450000000, -0.000000020000000, 0.000000000000000 ] # a - [ -5.156571720000000, 8.931444239999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.504072960000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.101531600000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.601531600000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.351531600000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.851531600000000 ] mass: 28.085500 reduced_to: 3 - symbol: S # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.418279535000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.918279535000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.168279535000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.668279535000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 9 coordinates: [ 0.590849870000000, 0.475626660000000, 0.423035665000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.590849870000000, 0.475626660000000, 0.923035665000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.115223200000000, 0.590849870000000, 0.173035665000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.115223200000000, 0.590849870000000, 0.673035665000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 13 coordinates: [ 0.475626660000000, 0.884776800000000, 0.173035665000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.475626660000000, 0.884776800000000, 0.673035665000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.524373340000000, 0.115223200000000, 0.423035665000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.524373340000000, 0.115223200000000, 0.923035665000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 17 coordinates: [ 0.089379770000000, 0.265889500000000, 0.052857395000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.089379770000000, 0.265889500000000, 0.552857395000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.823490270000000, 0.089379770000000, 0.302857395000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.823490270000000, 0.089379770000000, 0.802857395000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.265889500000000, 0.176509730000000, 0.302857395000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.265889500000000, 0.176509730000000, 0.802857395000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.734110500000000, 0.823490270000000, 0.052857395000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.734110500000000, 0.823490270000000, 0.552857395000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.176509730000000, 0.910620230000000, 0.052857395000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.176509730000000, 0.910620230000000, 0.552857395000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.910620230000000, 0.734110500000000, 0.302857395000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.910620230000000, 0.734110500000000, 0.802857395000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.409150130000000, 0.524373340000000, 0.173035665000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.409150130000000, 0.524373340000000, 0.673035665000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.884776800000000, 0.409150130000000, 0.423035665000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.884776800000000, 0.409150130000000, 0.923035665000000 ] mass: 32.065000 reduced_to: 31 - symbol: Ag # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.288016540000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.788016540000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.038016540000000 ] mass: 107.868200 reduced_to: 35 - symbol: Ag # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.538016540000000 ] mass: 107.868200 reduced_to: 35 - symbol: La # 37 coordinates: [ 0.236715290000000, 0.877201300000000, 0.308681055000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 38 coordinates: [ 0.236715290000000, 0.877201300000000, 0.808681055000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 39 coordinates: [ 0.359513990000000, 0.236715290000000, 0.058681055000000 ] mass: 138.905470 reduced_to: 39 - symbol: La # 40 coordinates: [ 0.359513990000000, 0.236715290000000, 0.558681055000000 ] mass: 138.905470 reduced_to: 39 - symbol: La # 41 coordinates: [ 0.877201300000000, 0.640486010000000, 0.058681055000000 ] mass: 138.905470 reduced_to: 41 - symbol: La # 42 coordinates: [ 0.877201300000000, 0.640486010000000, 0.558681055000000 ] mass: 138.905470 reduced_to: 41 - symbol: La # 43 coordinates: [ 0.122798700000000, 0.359513990000000, 0.308681055000000 ] mass: 138.905470 reduced_to: 43 - symbol: La # 44 coordinates: [ 0.122798700000000, 0.359513990000000, 0.808681055000000 ] mass: 138.905470 reduced_to: 43 - symbol: La # 45 coordinates: [ 0.640486010000000, 0.763284710000000, 0.308681055000000 ] mass: 138.905470 reduced_to: 45 - symbol: La # 46 coordinates: [ 0.640486010000000, 0.763284710000000, 0.808681055000000 ] mass: 138.905470 reduced_to: 45 - symbol: La # 47 coordinates: [ 0.763284710000000, 0.122798700000000, 0.058681055000000 ] mass: 138.905470 reduced_to: 47 - symbol: La # 48 coordinates: [ 0.763284710000000, 0.122798700000000, 0.558681055000000 ] mass: 138.905470 reduced_to: 47born_effective_charge:- # 1 (Si) - [ 2.707510040000000, 0.184303850000000, 0.000000000000000 ] - [ -0.184303850000000, 2.707510040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.283532620000000 ]- # 2 (Si) - [ 2.707510039450176, 0.184303850071615, 0.000000000000000 ] - [ -0.184303849928385, 2.707510040549824, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.283532620000001 ]- # 3 (S) - [ -1.897214630000000, -0.033078650000000, 0.000000000000000 ] - [ 0.033078650000000, -1.897214630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.595642410000000 ]- # 4 (S) - [ -1.897214629901318, -0.033078650012853, 0.000000000000000 ] - [ 0.033078649987147, -1.897214630098682, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.595642410000000 ]- # 5 (S) - [ -2.177891150000000, 0.020901820000000, 0.204574110000000 ] - [ 0.134961260000000, -2.648376110000000, 0.186647340000000 ] - [ 0.097360480000000, 0.228653020000000, -1.712992290000000 ]- # 6 (S) - [ -2.598245563330167, 0.107730474242337, -0.059354282915007 ] - [ 0.221789912899328, -2.228021696669833, 0.270490045806621 ] - [ -0.149339083879338, 0.198643159366799, -1.712992290000001 ]- # 7 (S) - [ -2.463264176433823, -0.299721453696164, 0.263928392915007 ] - [ -0.185662013806661, -2.363003083566177, -0.083842705806621 ] - [ 0.246699563879338, 0.030009860633201, -1.712992290000001 ]- # 8 (S) - [ -2.463264176433823, -0.299721453696164, -0.263928392915007 ] - [ -0.185662013806661, -2.363003083566177, 0.083842705806621 ] - [ -0.246699563879338, -0.030009860633201, -1.712992290000001 ]- # 9 (S) - [ -2.677395770000000, -0.186579910000000, -0.070168530000000 ] - [ -0.283352180000000, -1.495477980000000, 0.111301620000000 ] - [ 0.049293550000000, 0.146317610000000, -2.819986410000000 ]- # 10 (S) - [ -1.587470863559134, -0.345916259699647, -0.131474295587926 ] - [ -0.442688526356296, -2.585402886440867, -0.005116919595037 ] - [ -0.102067992206168, 0.115848271762573, -2.819986410000000 ]- # 11 (S) - [ -1.994443991641105, 0.677654573151260, 0.061305765587926 ] - [ 0.580882303211104, -2.178429758358895, 0.116418539595037 ] - [ 0.151361542206168, 0.030469338237427, -2.819986410000000 ]- # 12 (S) - [ -1.994443991641105, 0.677654573151260, -0.061305765587926 ] - [ 0.580882303211104, -2.178429758358895, -0.116418539595037 ] - [ -0.151361542206168, -0.030469338237427, -2.819986410000000 ]- # 13 (S) - [ -1.587470863559134, -0.345916259699647, 0.131474295587926 ] - [ -0.442688526356296, -2.585402886440867, 0.005116919595037 ] - [ 0.102067992206168, -0.115848271762573, -2.819986410000000 ]- # 14 (S) - [ -2.677395770000000, -0.186579910000000, 0.070168530000000 ] - [ -0.283352180000000, -1.495477980000000, -0.111301620000000 ] - [ -0.049293550000000, -0.146317610000000, -2.819986410000000 ]- # 15 (S) - [ -2.177891150000000, 0.020901820000000, -0.204574110000000 ] - [ 0.134961260000000, -2.648376110000000, -0.186647340000000 ] - [ -0.097360480000000, -0.228653020000000, -1.712992290000001 ]- # 16 (S) - [ -2.598245563330167, 0.107730474242337, 0.059354282915007 ] - [ 0.221789912899328, -2.228021696669833, -0.270490045806621 ] - [ 0.149339083879338, -0.198643159366799, -1.712992290000001 ]- # 17 (Ag) - [ 0.354131550000000, -0.000963270000000, 0.000000000000000 ] - [ 0.000963270000000, 0.354131550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.755226100000000 ]- # 18 (Ag) - [ 0.354131550002874, -0.000963270000374, 0.000000000000000 ] - [ 0.000963269999626, 0.354131549997126, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.755226100000000 ]- # 19 (La) - [ 4.506959120000000, -0.529197230000000, -0.307037770000000 ] - [ -0.446309790000000, 3.715897250000000, 0.636095310000000 ] - [ 0.009260060000000, 0.304544560000000, 4.051939930000000 ]- # 20 (La) - [ 4.336069647992899, 0.544972873946980, -0.704393583636372 ] - [ 0.627860311207994, 3.886786722007101, 0.052145145779424 ] - [ -0.259113295277042, 0.160291727572854, 4.051939930000000 ]- # 21 (La) - [ 3.491255787178610, -0.140106800896926, 0.397355813636372 ] - [ -0.057219364520506, 4.731600582821391, 0.583950164220576 ] - [ 0.268373355277042, 0.144252832427146, 4.051939930000000 ]- # 22 (La) - [ 3.491255787178610, -0.140106800896926, -0.397355813636372 ] - [ -0.057219364520506, 4.731600582821391, -0.583950164220576 ] - [ -0.268373355277042, -0.144252832427146, 4.051939930000000 ]- # 23 (La) - [ 4.336069647992899, 0.544972873946980, 0.704393583636372 ] - [ 0.627860311207994, 3.886786722007101, -0.052145145779424 ] - [ 0.259113295277042, -0.160291727572854, 4.051939930000000 ]- # 24 (La) - [ 4.506959120000000, -0.529197230000000, 0.307037770000000 ] - [ -0.446309790000000, 3.715897250000000, -0.636095310000000 ] - [ -0.009260060000000, -0.304544560000000, 4.051939930000000 ]dielectric_constant: - [ 7.529592700000000, -0.001416260000000, 0.000000000000000 ] - [ 0.001416260000000, 7.529592700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.255597500000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000193927, 0.0000000000000000 ] forces: - [ -0.1627964100000000, 0.0017740500000000, -0.0008460300000000 ] - [ 0.0018996400000000, -0.0000015300000000, 0.0008767900000000 ] - [ 0.0019815500000000, 0.0002046000000000, 0.0008657200000000 ] - [ 0.0019804400000000, -0.0002099700000000, 0.0008660600000000 ] - [ 0.0005083800000000, 0.0001605200000000, -0.0027975800000000 ] - [ 0.0123885100000000, 0.0000242500000000, -0.0024732500000000 ] - [ -0.0015901300000000, -0.0010586400000000, -0.0027814200000000 ] - [ -0.0005393400000000, -0.0000210900000000, -0.0027756500000000 ] - [ -0.0016303900000000, 0.0018288000000000, -0.0003003300000000 ] - [ -0.0016963900000000, 0.0013835600000000, 0.0003785600000000 ] - [ 0.0750183500000000, 0.0243397700000000, -0.0240737500000000 ] - 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