# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0d399b52-8831-46d9-990b-4fbeeb6bc302/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 Nd3SiAgSe7 / P6_3 (173) / materials id 17827](https://mdr.nims.go.jp/datasets/2a975605-950c-4636-b559-12cd697b1c00) ## 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: - [ 10.569023530000001, 0.000000020000000, 0.000000000000000 ] # a - [ -5.284511780000000, 9.153042859999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.966656290000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.620165440000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.120165440000000 ] mass: 28.085500 - symbol: Se # 3 coordinates: [ 0.415262630000000, 0.520786590000000, 0.272264140000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.584737370000000, 0.479213410000000, 0.772264140000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.894476040000000, 0.415262630000000, 0.772264140000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.479213410000000, 0.894476040000000, 0.272264140000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.271827430000000, 0.175831870000000, 0.519852450000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.175831870000000, 0.904004440000000, 0.019852450000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.520786590000000, 0.105523960000000, 0.772264140000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.105523960000000, 0.584737370000000, 0.272264140000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.241880770000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.741880770000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.728172570000000, 0.824168130000000, 0.019852450000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.824168130000000, 0.095995560000000, 0.519852450000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.904004440000000, 0.728172570000000, 0.519852450000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.095995560000000, 0.271827430000000, 0.019852450000000 ] mass: 78.960000 - symbol: Ag # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.492271300000000 ] mass: 107.868200 - symbol: Ag # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.992271300000000 ] mass: 107.868200 - symbol: Nd # 19 coordinates: [ 0.230715970000000, 0.873380330000000, 0.533324260000000 ] mass: 144.242000 - symbol: Nd # 20 coordinates: [ 0.873380330000000, 0.642664370000000, 0.033324260000000 ] mass: 144.242000 - symbol: Nd # 21 coordinates: [ 0.357335630000000, 0.230715970000000, 0.033324260000000 ] mass: 144.242000 - symbol: Nd # 22 coordinates: [ 0.642664370000000, 0.769284030000000, 0.533324260000000 ] mass: 144.242000 - symbol: Nd # 23 coordinates: [ 0.126619670000000, 0.357335630000000, 0.533324260000000 ] mass: 144.242000 - symbol: Nd # 24 coordinates: [ 0.769284030000000, 0.126619670000000, 0.033324260000000 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.094616120029346, 0.054626642584407, 0.000000000000000 ] # a* - [ -0.000000000206742, 0.109253284858700, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.167598056833939 ] # c*unit_cell: lattice: - [ 10.569023530000001, 0.000000020000000, 0.000000000000000 ] # a - [ -5.284511780000000, 9.153042859999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.966656290000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.620165440000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.120165440000000 ] mass: 28.085500 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.415262630000000, 0.520786590000000, 0.272264140000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.584737370000000, 0.479213410000000, 0.772264140000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.894476040000000, 0.415262630000000, 0.772264140000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.479213410000000, 0.894476040000000, 0.272264140000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.271827430000000, 0.175831870000000, 0.519852450000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.175831870000000, 0.904004440000000, 0.019852450000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.520786590000000, 0.105523960000000, 0.772264140000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.105523960000000, 0.584737370000000, 0.272264140000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.241880770000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.741880770000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.728172570000000, 0.824168130000000, 0.019852450000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.824168130000000, 0.095995560000000, 0.519852450000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.904004440000000, 0.728172570000000, 0.519852450000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.095995560000000, 0.271827430000000, 0.019852450000000 ] mass: 78.960000 reduced_to: 16 - symbol: Ag # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.492271300000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.992271300000000 ] mass: 107.868200 reduced_to: 18 - symbol: Nd # 19 coordinates: [ 0.230715970000000, 0.873380330000000, 0.533324260000000 ] mass: 144.242000 reduced_to: 19 - symbol: Nd # 20 coordinates: [ 0.873380330000000, 0.642664370000000, 0.033324260000000 ] mass: 144.242000 reduced_to: 20 - symbol: Nd # 21 coordinates: [ 0.357335630000000, 0.230715970000000, 0.033324260000000 ] mass: 144.242000 reduced_to: 21 - symbol: Nd # 22 coordinates: [ 0.642664370000000, 0.769284030000000, 0.533324260000000 ] mass: 144.242000 reduced_to: 22 - symbol: Nd # 23 coordinates: [ 0.126619670000000, 0.357335630000000, 0.533324260000000 ] mass: 144.242000 reduced_to: 23 - symbol: Nd # 24 coordinates: [ 0.769284030000000, 0.126619670000000, 0.033324260000000 ] mass: 144.242000 reduced_to: 24supercell: lattice: - [ 10.569023530000001, 0.000000020000000, 0.000000000000000 ] # a - [ -5.284511780000000, 9.153042859999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.933312580000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.310082720000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.810082720000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.060082720000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.560082720000000 ] mass: 28.085500 reduced_to: 3 - symbol: Se # 5 coordinates: [ 0.415262630000000, 0.520786590000000, 0.136132070000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.415262630000000, 0.520786590000000, 0.636132070000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 7 coordinates: [ 0.584737370000000, 0.479213410000000, 0.386132070000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.584737370000000, 0.479213410000000, 0.886132070000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 9 coordinates: [ 0.894476040000000, 0.415262630000000, 0.386132070000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.894476040000000, 0.415262630000000, 0.886132070000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 11 coordinates: [ 0.479213410000000, 0.894476040000000, 0.136132070000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.479213410000000, 0.894476040000000, 0.636132070000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 13 coordinates: [ 0.271827430000000, 0.175831870000000, 0.259926225000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.271827430000000, 0.175831870000000, 0.759926225000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.175831870000000, 0.904004440000000, 0.009926225000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.175831870000000, 0.904004440000000, 0.509926225000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 17 coordinates: [ 0.520786590000000, 0.105523960000000, 0.386132070000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.520786590000000, 0.105523960000000, 0.886132070000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.105523960000000, 0.584737370000000, 0.136132070000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.105523960000000, 0.584737370000000, 0.636132070000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.120940385000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.620940385000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.370940385000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.870940385000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.728172570000000, 0.824168130000000, 0.009926225000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.728172570000000, 0.824168130000000, 0.509926225000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.824168130000000, 0.095995560000000, 0.259926225000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.824168130000000, 0.095995560000000, 0.759926225000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.904004440000000, 0.728172570000000, 0.259926225000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.904004440000000, 0.728172570000000, 0.759926225000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.095995560000000, 0.271827430000000, 0.009926225000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.095995560000000, 0.271827430000000, 0.509926225000000 ] mass: 78.960000 reduced_to: 31 - symbol: Ag # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.246135650000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.746135650000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.496135650000000 ] mass: 107.868200 reduced_to: 35 - symbol: Ag # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.996135650000000 ] mass: 107.868200 reduced_to: 35 - symbol: Nd # 37 coordinates: [ 0.230715970000000, 0.873380330000000, 0.266662130000000 ] mass: 144.242000 reduced_to: 37 - symbol: Nd # 38 coordinates: [ 0.230715970000000, 0.873380330000000, 0.766662130000000 ] mass: 144.242000 reduced_to: 37 - symbol: Nd # 39 coordinates: [ 0.873380330000000, 0.642664370000000, 0.016662130000000 ] mass: 144.242000 reduced_to: 39 - symbol: Nd # 40 coordinates: [ 0.873380330000000, 0.642664370000000, 0.516662130000000 ] mass: 144.242000 reduced_to: 39 - symbol: Nd # 41 coordinates: [ 0.357335630000000, 0.230715970000000, 0.016662130000000 ] mass: 144.242000 reduced_to: 41 - symbol: Nd # 42 coordinates: [ 0.357335630000000, 0.230715970000000, 0.516662130000000 ] mass: 144.242000 reduced_to: 41 - symbol: Nd # 43 coordinates: [ 0.642664370000000, 0.769284030000000, 0.266662130000000 ] mass: 144.242000 reduced_to: 43 - symbol: Nd # 44 coordinates: [ 0.642664370000000, 0.769284030000000, 0.766662130000000 ] mass: 144.242000 reduced_to: 43 - symbol: Nd # 45 coordinates: [ 0.126619670000000, 0.357335630000000, 0.266662130000000 ] mass: 144.242000 reduced_to: 45 - symbol: Nd # 46 coordinates: [ 0.126619670000000, 0.357335630000000, 0.766662130000000 ] mass: 144.242000 reduced_to: 45 - symbol: Nd # 47 coordinates: [ 0.769284030000000, 0.126619670000000, 0.016662130000000 ] mass: 144.242000 reduced_to: 47 - symbol: Nd # 48 coordinates: [ 0.769284030000000, 0.126619670000000, 0.516662130000000 ] mass: 144.242000 reduced_to: 47born_effective_charge:- # 1 (Si) - [ 2.515631370000000, 0.221045770000000, 0.000000000000000 ] - [ -0.221045770000000, 2.515631370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.125642400000000 ]- # 2 (Si) - [ 2.515631370087730, 0.221045770042175, 0.000000000000000 ] - [ -0.221045769957825, 2.515631369912270, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.125642400000000 ]- # 3 (Se) - [ -2.082322850000000, 0.031952050000000, -0.053736840000000 ] - [ 0.120853790000000, -2.511109390000000, -0.235388140000000 ] - [ 0.027165390000000, -0.298827010000000, -1.582296890000000 ]- # 4 (Se) - [ -2.082322850000000, 0.031952050000000, 0.053736840000000 ] - [ 0.120853790000000, -2.511109390000000, 0.235388140000000 ] - [ -0.027165390000000, 0.298827010000000, -1.582296890000000 ]- # 5 (Se) - [ -2.470079624659476, 0.103017688131787, 0.176983688997458 ] - [ 0.191919428331122, -2.123352615340524, -0.164231538611673 ] - [ 0.272374477007872, -0.125887587091130, -1.582296890000000 ]- # 6 (Se) - [ -2.337745885374332, -0.268322348287896, 0.230720528997458 ] - [ -0.179420608169899, -2.255686354625668, 0.071156601388327 ] - [ 0.245209087007873, 0.172939422908870, -1.582296890000000 ]- # 7 (Se) - [ -2.086371530000000, 0.781158200000000, 0.089865580000000 ] - [ 0.622067150000000, -2.360401800000000, 0.106391920000000 ] - [ 0.202270700000000, 0.024443490000000, -2.788994220000000 ]- # 8 (Se) - [ -1.684279832301274, -0.389919399973385, 0.137070895495366 ] - [ -0.549010450222169, -2.762493497698726, -0.024629915230674 ] - [ 0.122304033253147, -0.162949819632536, -2.788994220000000 ]- # 9 (Se) - [ -2.337745885374332, -0.268322348287896, -0.230720528997458 ] - [ -0.179420608169899, -2.255686354625668, -0.071156601388327 ] - [ -0.245209087007873, -0.172939422908870, -1.582296890000000 ]- # 10 (Se) - [ -2.470079624659476, 0.103017688131787, -0.176983688997458 ] - [ 0.191919428331122, -2.123352615340524, 0.164231538611673 ] - [ -0.272374477007872, 0.125887587091130, -1.582296890000000 ]- # 11 (Se) - [ -1.823286940000000, -0.105767140000000, 0.000000000000000 ] - [ 0.105767140000000, -1.823286940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.315981960000000 ]- # 12 (Se) - [ -1.823286940041978, -0.105767140020180, 0.000000000000000 ] - [ 0.105767139979820, -1.823286939958022, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.315981960000000 ]- # 13 (Se) - [ -2.086371530000000, 0.781158200000000, -0.089865580000000 ] - [ 0.622067150000000, -2.360401800000000, -0.106391920000000 ] - [ -0.202270700000000, -0.024443490000000, -2.788994220000000 ]- # 14 (Se) - [ -1.684279832301274, -0.389919399973385, -0.137070895495366 ] - [ -0.549010450222169, -2.762493497698726, 0.024629915230674 ] - [ -0.122304033253147, 0.162949819632536, -2.788994220000000 ]- # 15 (Se) - [ -2.899508632638226, -0.152602225095045, 0.047205315495366 ] - [ -0.311693274718551, -1.547264697361774, -0.131021835230674 ] - [ -0.079966666746853, -0.187393309632536, -2.788994220000000 ]- # 16 (Se) - [ -2.899508632638226, -0.152602225095045, -0.047205315495366 ] - [ -0.311693274718551, -1.547264697361774, 0.131021835230674 ] - [ 0.079966666746853, 0.187393309632536, -2.788994220000000 ]- # 17 (Ag) - [ 0.446453600000000, -0.032068300000000, 0.000000000000000 ] - [ 0.032068300000000, 0.446453600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.451420310000000 ]- # 18 (Ag) - [ 0.446453599987273, -0.032068300006119, 0.000000000000000 ] - [ 0.032068299993881, 0.446453600012728, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.451420310000000 ]- # 19 (Nd) - [ 4.482667430000000, -0.570149270000000, -0.319920590000000 ] - [ -0.444486430000000, 3.798339450000000, 0.615497200000000 ] - [ 0.011350120000000, 0.250872440000000, 3.950930860000000 ]- # 20 (Nd) - [ 3.530071299081760, -0.105495202862646, 0.373075916077731 ] - [ 0.020167637638181, 4.750935580918241, 0.584807958003881 ] - [ 0.222936966151061, 0.115606727799268, 3.950930860000000 ]- # 21 (Nd) - [ 4.408771590870453, 0.487150212576841, -0.692996506077731 ] - [ 0.612813052654852, 3.872235289129548, 0.030689241996119 ] - [ -0.211586846151061, 0.135265712200732, 3.950930860000000 ]- # 22 (Nd) - [ 4.408771590870453, 0.487150212576841, 0.692996506077731 ] - [ 0.612813052654852, 3.872235289129548, -0.030689241996119 ] - [ 0.211586846151061, -0.135265712200732, 3.950930860000000 ]- # 23 (Nd) - [ 3.530071299081760, -0.105495202862646, -0.373075916077731 ] - [ 0.020167637638181, 4.750935580918241, -0.584807958003881 ] - [ -0.222936966151061, -0.115606727799268, 3.950930860000000 ]- # 24 (Nd) - [ 4.482667430000000, -0.570149270000000, 0.319920590000000 ] - [ -0.444486430000000, 3.798339450000001, -0.615497200000000 ] - [ -0.011350120000000, -0.250872440000000, 3.950930860000000 ]dielectric_constant: - [ 9.782386190000000, -0.000008450000000, 0.000000000000000 ] - [ 0.000008450000000, 9.782386190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.326001520000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000189232, 0.0000000000000000 ] forces: - [ -0.1321017100000000, -0.0013608400000000, 0.0008719700000000 ] - [ 0.0018339600000000, 0.0000022100000000, 0.0021748400000000 ] - [ 0.0014109100000000, -0.0003358200000000, 0.0021669900000000 ] - [ 0.0014095700000000, 0.0003381200000000, 0.0021655100000000 ] - [ 0.0003159800000000, -0.0033104000000000, 0.0008974000000000 ] - [ 0.0001593800000000, -0.0031319300000000, 0.0008242800000000 ] - [ 0.0464523600000000, -0.0263528400000000, -0.0188132800000000 ] - [ -0.0006173300000000, 0.0025176900000000, 0.0017526800000000 ] - [ 0.0685805500000000, 0.0221016400000000, 0.0231681700000000 ] - [ 0.0046256100000000, -0.0007024000000000, -0.0007724700000000 ] - [ 0.0020105000000000, 0.0022816100000000, 0.0005141000000000 ] - 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