# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9e530f6a-8bd4-4099-8094-10bd862ca02a/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 Sr(PrSe2)2 / I-42d (122) / materials id 37859](https://mdr.nims.go.jp/datasets/cc197859-1901-41f1-9f6d-d1b17da56325) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"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, 2 ]primitive_cell: lattice: - [ -4.479221180000000, 4.479221180000000, 4.476666370000000 ] # a - [ 4.479221180000000, -4.479221180000000, 4.476666370000000 ] # b - [ 4.479221180000000, 4.479221180000000, -4.476666370000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.875000000000000, 0.252333240000000, 0.877333240000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.747666760000000, 0.625000000000000, 0.622666760000000 ] mass: 140.907650 - symbol: Pr # 3 coordinates: [ 0.375000000000000, 0.997666760000000, 0.122666760000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.002333240000000, 0.125000000000000, 0.377333240000000 ] mass: 140.907650 - symbol: Se # 5 coordinates: [ 0.631880010000000, 0.882468730000000, 0.405785460000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.273316730000000, 0.367531270000000, 0.249411280000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.118119990000000, 0.023905450000000, 0.750588720000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.773905450000000, 0.368119990000000, 0.250588720000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.632468730000000, 0.881880010000000, 0.905785460000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.976094550000000, 0.726683270000000, 0.094214540000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.117531270000000, 0.523316730000000, 0.749411280000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.476683270000000, 0.226094550000000, 0.594214540000000 ] mass: 78.960000 - symbol: Sr # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.111626548434922, 0.111690253120203 ] # a* - [ 0.111626548434922, 0.000000000000000, 0.111690253120203 ] # b* - [ 0.111626548434922, 0.111626548434922, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.958442359999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.958442359999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.953332740000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.627333240000000, 0.250000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.750000000000000, 0.872666760000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.372666760000000, 0.750000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.250000000000000, 0.127333240000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 5 coordinates: [ 0.127333240000000, 0.750000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 6 coordinates: [ 0.250000000000000, 0.372666760000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 7 coordinates: [ 0.872666760000000, 0.250000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 8 coordinates: [ 0.750000000000000, 0.627333240000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 4 - symbol: Se # 9 coordinates: [ 0.328187090000000, 0.077598370000000, 0.554281640000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.671812910000000, 0.577598370000000, 0.695718360000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.328187090000000, 0.422401630000000, 0.695718360000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.422401630000000, 0.828187090000000, 0.945718360000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.577598370000000, 0.328187090000000, 0.304281640000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.922401630000000, 0.171812910000000, 0.804281640000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.577598370000000, 0.171812910000000, 0.945718360000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.171812910000000, 0.422401630000000, 0.054281640000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.828187090000000, 0.577598370000000, 0.054281640000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 18 coordinates: [ 0.171812910000000, 0.077598370000000, 0.195718360000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 19 coordinates: [ 0.828187090000000, 0.922401630000000, 0.195718360000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 20 coordinates: [ 0.922401630000000, 0.328187090000000, 0.445718360000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 21 coordinates: [ 0.077598370000000, 0.828187090000000, 0.804281640000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 22 coordinates: [ 0.422401630000000, 0.671812910000000, 0.304281640000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 23 coordinates: [ 0.077598370000000, 0.671812910000000, 0.445718360000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 24 coordinates: [ 0.671812910000000, 0.922401630000000, 0.554281640000000 ] mass: 78.960000 reduced_to: 16 - symbol: Sr # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 26 - symbol: Sr # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 26supercell: lattice: - [ 8.958442359999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.958442359999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.906665480000001 ] # c points: - symbol: Pr # 1 coordinates: [ 0.627333240000000, 0.250000000000000, 0.312500000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.627333240000000, 0.250000000000000, 0.812500000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.750000000000000, 0.872666760000000, 0.437500000000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.750000000000000, 0.872666760000000, 0.937500000000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 5 coordinates: [ 0.372666760000000, 0.750000000000000, 0.312500000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.372666760000000, 0.750000000000000, 0.812500000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 7 coordinates: [ 0.250000000000000, 0.127333240000000, 0.437500000000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 8 coordinates: [ 0.250000000000000, 0.127333240000000, 0.937500000000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 9 coordinates: [ 0.127333240000000, 0.750000000000000, 0.062500000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 10 coordinates: [ 0.127333240000000, 0.750000000000000, 0.562500000000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 11 coordinates: [ 0.250000000000000, 0.372666760000000, 0.187500000000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 12 coordinates: [ 0.250000000000000, 0.372666760000000, 0.687500000000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 13 coordinates: [ 0.872666760000000, 0.250000000000000, 0.062500000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 14 coordinates: [ 0.872666760000000, 0.250000000000000, 0.562500000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 15 coordinates: [ 0.750000000000000, 0.627333240000000, 0.187500000000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 16 coordinates: [ 0.750000000000000, 0.627333240000000, 0.687500000000000 ] mass: 140.907650 reduced_to: 7 - symbol: Se # 17 coordinates: [ 0.328187090000000, 0.077598370000000, 0.277140820000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.328187090000000, 0.077598370000000, 0.777140820000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.671812910000000, 0.577598370000000, 0.347859180000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.671812910000000, 0.577598370000000, 0.847859180000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.328187090000000, 0.422401630000000, 0.347859180000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.328187090000000, 0.422401630000000, 0.847859180000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.422401630000000, 0.828187090000000, 0.472859180000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.422401630000000, 0.828187090000000, 0.972859180000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.577598370000000, 0.328187090000000, 0.152140820000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.577598370000000, 0.328187090000000, 0.652140820000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.922401630000000, 0.171812910000000, 0.402140820000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.922401630000000, 0.171812910000000, 0.902140820000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.577598370000000, 0.171812910000000, 0.472859180000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.577598370000000, 0.171812910000000, 0.972859180000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.171812910000000, 0.422401630000000, 0.027140820000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.171812910000000, 0.422401630000000, 0.527140820000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.828187090000000, 0.577598370000000, 0.027140820000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 34 coordinates: [ 0.828187090000000, 0.577598370000000, 0.527140820000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 35 coordinates: [ 0.171812910000000, 0.077598370000000, 0.097859180000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 36 coordinates: [ 0.171812910000000, 0.077598370000000, 0.597859180000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 37 coordinates: [ 0.828187090000000, 0.922401630000000, 0.097859180000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 38 coordinates: [ 0.828187090000000, 0.922401630000000, 0.597859180000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 39 coordinates: [ 0.922401630000000, 0.328187090000000, 0.222859180000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 40 coordinates: [ 0.922401630000000, 0.328187090000000, 0.722859180000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 41 coordinates: [ 0.077598370000000, 0.828187090000000, 0.402140820000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 42 coordinates: [ 0.077598370000000, 0.828187090000000, 0.902140820000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 43 coordinates: [ 0.422401630000000, 0.671812910000000, 0.152140820000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 44 coordinates: [ 0.422401630000000, 0.671812910000000, 0.652140820000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 45 coordinates: [ 0.077598370000000, 0.671812910000000, 0.222859180000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 46 coordinates: [ 0.077598370000000, 0.671812910000000, 0.722859180000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 47 coordinates: [ 0.671812910000000, 0.922401630000000, 0.277140820000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 48 coordinates: [ 0.671812910000000, 0.922401630000000, 0.777140820000000 ] mass: 78.960000 reduced_to: 31 - symbol: Sr # 49 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 52 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 56 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 51born_effective_charge:- # 1 (Pr) - [ 4.074339500000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.396213140000000, -0.491772910000000 ] - [ 0.000000000000000, -0.308021540000000, 3.906266940000000 ]- # 2 (Pr) - [ 4.396213140000000, -0.000000000000000, 0.491772910000000 ] - [ -0.000000000000000, 4.074339500000000, -0.000000000000000 ] - [ 0.308021540000000, 0.000000000000000, 3.906266940000000 ]- # 3 (Pr) - [ 4.074339500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.396213140000000, 0.491772910000000 ] - [ -0.000000000000000, 0.308021540000000, 3.906266940000000 ]- # 4 (Pr) - [ 4.396213140000000, -0.000000000000000, -0.491772910000000 ] - [ -0.000000000000000, 4.074339500000000, 0.000000000000000 ] - [ -0.308021540000000, -0.000000000000000, 3.906266940000000 ]- # 5 (Se) - [ -2.323056640000000, -0.179238100000000, 0.136120960000000 ] - [ -0.051476350000000, -3.156741040000000, 0.238093590000000 ] - [ 0.035704910000000, 0.368419920000000, -2.695618430000000 ]- # 6 (Se) - [ -2.323056640000000, 0.179238100000000, 0.136120960000000 ] - [ 0.051476350000000, -3.156741040000000, -0.238093590000000 ] - [ 0.035704910000000, -0.368419920000000, -2.695618430000000 ]- # 7 (Se) - [ -2.323056640000000, 0.179238100000000, -0.136120960000000 ] - [ 0.051476350000000, -3.156741040000000, 0.238093590000000 ] - [ -0.035704910000000, 0.368419920000000, -2.695618430000000 ]- # 8 (Se) - [ -3.156741040000000, 0.051476350000000, 0.238093590000000 ] - [ 0.179238100000000, -2.323056640000000, -0.136120960000000 ] - [ 0.368419920000000, -0.035704910000000, -2.695618430000000 ]- # 9 (Se) - [ -3.156741040000000, -0.051476350000000, 0.238093590000000 ] - [ -0.179238100000000, -2.323056640000000, 0.136120960000000 ] - [ 0.368419920000000, 0.035704910000000, -2.695618430000000 ]- # 10 (Se) - [ -3.156741040000000, -0.051476350000000, -0.238093590000000 ] - [ -0.179238100000000, -2.323056640000000, -0.136120960000000 ] - [ -0.368419920000000, -0.035704910000000, -2.695618430000000 ]- # 11 (Se) - [ -3.156741040000000, 0.051476350000000, -0.238093590000000 ] - [ 0.179238100000000, -2.323056640000000, 0.136120960000000 ] - [ -0.368419920000000, 0.035704910000000, -2.695618430000000 ]- # 12 (Se) - [ -2.323056640000000, -0.179238100000000, -0.136120960000000 ] - [ -0.051476350000000, -3.156741040000000, -0.238093590000000 ] - [ -0.035704910000000, -0.368419920000000, -2.695618430000000 ]- # 13 (Sr) - [ 2.489042720000000, -0.107301160000000, 0.000000000000000 ] - [ 0.107301160000000, 2.489042720000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.969939830000000 ]- # 14 (Sr) - [ 2.489042720000000, 0.107301160000000, -0.000000000000000 ] - [ -0.107301160000000, 2.489042720000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.969939830000000 ]dielectric_constant: - [ 10.024054030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.024054030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.421071789999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0499083500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000748900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010693200000000, -0.0027188500000000, 0.0011128700000000 ] - 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