# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/22b1bd92-5b74-4a61-9ae5-2914a3620c76/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 Na3Sr3GaP4 / P6_3mc (186) / materials id 10096](https://mdr.nims.go.jp/datasets/77542a0c-9714-41cd-96a8-a7d8b6e4dbf0) ## 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_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.320853800000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.660426900000000, 8.072096180000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.297317080000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.134812170000000, 0.865187830000000, 0.829096980000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.865187830000000, 0.730375650000000, 0.329096980000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.269624350000000, 0.134812170000000, 0.329096980000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.730375650000000, 0.865187830000000, 0.829096980000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.134812170000000, 0.269624350000000, 0.829096980000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.865187830000000, 0.134812170000000, 0.329096980000000 ] mass: 22.989769 - symbol: P # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.785991760000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.809277580000000, 0.190722420000000, 0.720420400000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.190722420000000, 0.381444850000000, 0.220420400000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.618555150000000, 0.809277580000000, 0.220420400000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.381444850000000, 0.190722420000000, 0.720420400000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.285991760000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.809277580000000, 0.618555150000000, 0.720420400000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.190722420000000, 0.809277580000000, 0.220420400000000 ] mass: 30.973762 - symbol: Ga # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.625927160000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.125927160000000 ] mass: 69.723000 - symbol: Sr # 17 coordinates: [ 0.522629610000000, 0.045259210000000, 0.000509650000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.954740790000000, 0.477370390000000, 0.000509650000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.045259210000000, 0.522629610000000, 0.500509650000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.477370390000000, 0.954740790000000, 0.500509650000000 ] mass: 87.620000 - symbol: Sr # 21 coordinates: [ 0.522629610000000, 0.477370390000000, 0.000509650000000 ] mass: 87.620000 - symbol: Sr # 22 coordinates: [ 0.477370390000000, 0.522629610000000, 0.500509650000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.107286308900157, 0.061941779291336, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.123883558582673, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.137036665535712 ] # c*unit_cell: lattice: - [ 9.320853800000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.660426900000000, 8.072096180000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.297317080000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.134812170000000, 0.865187830000000, 0.829096980000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.865187830000000, 0.730375650000000, 0.329096980000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.269624350000000, 0.134812170000000, 0.329096980000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.730375650000000, 0.865187830000000, 0.829096980000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.134812170000000, 0.269624350000000, 0.829096980000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.865187830000000, 0.134812170000000, 0.329096980000000 ] mass: 22.989769 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.785991760000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.809277580000000, 0.190722420000000, 0.720420400000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.190722420000000, 0.381444850000000, 0.220420400000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.618555150000000, 0.809277580000000, 0.220420400000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.381444850000000, 0.190722420000000, 0.720420400000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.285991760000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.809277580000000, 0.618555150000000, 0.720420400000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.190722420000000, 0.809277580000000, 0.220420400000000 ] mass: 30.973762 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.625927160000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.125927160000000 ] mass: 69.723000 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.522629610000000, 0.045259210000000, 0.000509650000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.954740790000000, 0.477370390000000, 0.000509650000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.045259210000000, 0.522629610000000, 0.500509650000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.477370390000000, 0.954740790000000, 0.500509650000000 ] mass: 87.620000 reduced_to: 20 - symbol: Sr # 21 coordinates: [ 0.522629610000000, 0.477370390000000, 0.000509650000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.477370390000000, 0.522629610000000, 0.500509650000000 ] mass: 87.620000 reduced_to: 22supercell: lattice: - [ 9.320853800000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.660426900000000, 8.072096180000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.594634160000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.134812170000000, 0.865187830000000, 0.414548490000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.134812170000000, 0.865187830000000, 0.914548490000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.865187830000000, 0.730375650000000, 0.164548490000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.865187830000000, 0.730375650000000, 0.664548490000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.269624350000000, 0.134812170000000, 0.164548490000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.269624350000000, 0.134812170000000, 0.664548490000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.730375650000000, 0.865187830000000, 0.414548490000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.730375650000000, 0.865187830000000, 0.914548490000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.134812170000000, 0.269624350000000, 0.414548490000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.134812170000000, 0.269624350000000, 0.914548490000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.865187830000000, 0.134812170000000, 0.164548490000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.865187830000000, 0.134812170000000, 0.664548490000000 ] mass: 22.989769 reduced_to: 11 - symbol: P # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.392995880000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.892995880000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.809277580000000, 0.190722420000000, 0.360210200000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.809277580000000, 0.190722420000000, 0.860210200000000 ] mass: 30.973762 reduced_to: 15 - symbol: P # 17 coordinates: [ 0.190722420000000, 0.381444850000000, 0.110210200000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.190722420000000, 0.381444850000000, 0.610210200000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.618555150000000, 0.809277580000000, 0.110210200000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.618555150000000, 0.809277580000000, 0.610210200000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 21 coordinates: [ 0.381444850000000, 0.190722420000000, 0.360210200000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.381444850000000, 0.190722420000000, 0.860210200000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.142995880000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.642995880000000 ] mass: 30.973762 reduced_to: 23 - symbol: P # 25 coordinates: [ 0.809277580000000, 0.618555150000000, 0.360210200000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.809277580000000, 0.618555150000000, 0.860210200000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.190722420000000, 0.809277580000000, 0.110210200000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.190722420000000, 0.809277580000000, 0.610210200000000 ] mass: 30.973762 reduced_to: 27 - symbol: Ga # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312963580000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.812963580000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.062963580000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562963580000000 ] mass: 69.723000 reduced_to: 31 - symbol: Sr # 33 coordinates: [ 0.522629610000000, 0.045259210000000, 0.000254825000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.522629610000000, 0.045259210000000, 0.500254825000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.954740790000000, 0.477370390000000, 0.000254825000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 36 coordinates: [ 0.954740790000000, 0.477370390000000, 0.500254825000000 ] mass: 87.620000 reduced_to: 35 - symbol: Sr # 37 coordinates: [ 0.045259210000000, 0.522629610000000, 0.250254825000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 38 coordinates: [ 0.045259210000000, 0.522629610000000, 0.750254825000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 39 coordinates: [ 0.477370390000000, 0.954740790000000, 0.250254825000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 40 coordinates: [ 0.477370390000000, 0.954740790000000, 0.750254825000000 ] mass: 87.620000 reduced_to: 39 - symbol: Sr # 41 coordinates: [ 0.522629610000000, 0.477370390000000, 0.000254825000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 42 coordinates: [ 0.522629610000000, 0.477370390000000, 0.500254825000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 43 coordinates: [ 0.477370390000000, 0.522629610000000, 0.250254825000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 44 coordinates: [ 0.477370390000000, 0.522629610000000, 0.750254825000000 ] mass: 87.620000 reduced_to: 43born_effective_charge:- # 1 (Na) - [ 1.154648130000000, 0.217642960000000, 0.064001680000000 ] - [ 0.217642960000000, 1.405960570000000, -0.036951390000000 ] - [ 0.240398080000000, -0.138793890000000, 0.972200130000000 ]- # 2 (Na) - [ 1.531616792314840, -0.000000001450775, -0.000000002461952 ] - [ -0.000000001222173, 1.028991907685159, -0.073902775735773 ] - [ 0.000000005433063, -0.277587789410341, 0.972200130000000 ]- # 3 (Na) - [ 1.154648127685159, -0.217642958892129, 0.064001682461952 ] - [ -0.217642958434924, 1.405960572314841, 0.036951385735773 ] - [ 0.240398074566937, 0.138793899410341, 0.972200130000000 ]- # 4 (Na) - [ 1.154648127685159, -0.217642958892129, -0.064001682461952 ] - [ -0.217642958434924, 1.405960572314841, -0.036951385735773 ] - [ -0.240398074566937, -0.138793899410341, 0.972200130000000 ]- # 5 (Na) - [ 1.531616792314840, -0.000000001450775, 0.000000002461952 ] - [ -0.000000001222173, 1.028991907685159, 0.073902775735773 ] - [ -0.000000005433063, 0.277587789410341, 0.972200130000000 ]- # 6 (Na) - [ 1.154648130000000, 0.217642960000000, -0.064001680000000 ] - [ 0.217642960000000, 1.405960570000000, 0.036951390000000 ] - [ -0.240398080000000, 0.138793890000000, 0.972200130000000 ]- # 7 (P) - [ -2.624157200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.624157200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.587150080000000 ]- # 8 (P) - [ -3.133780110000000, 0.244170270000000, -0.382446770000000 ] - [ 0.244170270000000, -2.851836560000000, 0.220805740000000 ] - [ -0.206442420000000, 0.119189590000000, -2.719672680000000 ]- # 9 (P) - [ -2.710864790831095, 0.000000003238351, -0.000000004758152 ] - [ 0.000000003494817, -3.274751879168905, 0.441611488241361 ] - [ 0.000000002752442, 0.238379175232630, -2.719672680000000 ]- # 10 (P) - [ -3.133780104168905, -0.244170273623050, -0.382446765241848 ] - [ -0.244170273110119, -2.851836565831095, -0.220805748241361 ] - [ -0.206442422752442, -0.119189585232630, -2.719672680000000 ]- # 11 (P) - [ -3.133780104168905, -0.244170273623050, 0.382446765241848 ] - [ -0.244170273110119, -2.851836565831095, 0.220805748241361 ] - [ 0.206442422752442, 0.119189585232630, -2.719672680000000 ]- # 12 (P) - [ -2.624157200000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.624157200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.587150080000000 ]- # 13 (P) - [ -2.710864790831095, 0.000000003238351, 0.000000004758152 ] - [ 0.000000003494817, -3.274751879168905, -0.441611488241361 ] - [ -0.000000002752442, -0.238379175232630, -2.719672680000000 ]- # 14 (P) - [ -3.133780110000000, 0.244170270000000, 0.382446770000000 ] - [ 0.244170270000000, -2.851836560000000, -0.220805740000000 ] - [ 0.206442420000000, -0.119189590000000, -2.719672680000000 ]- # 15 (Ga) - [ 1.646855540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.646855540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.641030440000000 ]- # 16 (Ga) - [ 1.646855540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.646855540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.641030440000000 ]- # 17 (Sr) - [ 1.043296740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.033245670000000, -0.643376310000000 ] - [ -0.000000000000000, -0.154473010000000, 2.729512440000000 ]- # 18 (Sr) - [ 2.535758437500000, 0.861673163259362, 0.557180228945711 ] - [ 0.861673162354300, 1.540783972500000, 0.321688155000000 ] - [ 0.133777550788791, 0.077236505000000, 2.729512440000000 ]- # 19 (Sr) - [ 2.535758437500000, 0.861673163259362, -0.557180228945711 ] - [ 0.861673162354300, 1.540783972500000, -0.321688155000000 ] - [ -0.133777550788791, -0.077236505000000, 2.729512440000000 ]- # 20 (Sr) - [ 1.043296740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.033245670000000, 0.643376310000000 ] - [ 0.000000000000000, 0.154473010000000, 2.729512440000000 ]- # 21 (Sr) - [ 2.535758437500000, -0.861673163259362, -0.557180228945711 ] - [ -0.861673162354300, 1.540783972500000, 0.321688155000000 ] - [ -0.133777550788791, 0.077236505000000, 2.729512440000000 ]- # 22 (Sr) - [ 2.535758437500000, -0.861673163259362, 0.557180228945711 ] - [ -0.861673162354300, 1.540783972500000, -0.321688155000000 ] - [ 0.133777550788791, -0.077236505000000, 2.729512440000000 ]dielectric_constant: - [ 9.454054579999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.454054579999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 11.469814209999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0164140200000000, -0.0107093400000000, -0.0014385200000000 ] - [ 0.0022230600000000, -0.0012622000000000, 0.0016835600000000 ] - [ 0.0000720000000000, -0.0025032800000000, 0.0022547600000000 ] - [ -0.0000484800000000, -0.0024336300000000, 0.0010462200000000 ] - [ 0.0021218400000000, 0.0011833300000000, 0.0016707400000000 ] - [ 0.0021230800000000, 0.0013232700000000, 0.0014943500000000 ] - [ 0.0007275400000000, -0.0008363300000000, 0.0016751200000000 ] - [ -0.0022290700000000, -0.0012759400000000, 0.0016489800000000 ] - [ 0.0001171000000000, 0.0004673800000000, 0.0017377400000000 ] - [ 0.0000044600000000, 0.0025608200000000, 0.0016349800000000 ] - [ -0.0022321300000000, 0.0012506000000000, 0.0017609500000000 ] - [ -0.0022338400000000, 0.0012517200000000, 0.0015029600000000 ] - [ -0.0000141800000000, 0.0008130800000000, -0.0162359100000000 ] - [ -0.0000718500000000, -0.0000310700000000, -0.0157970600000000 ] - [ 0.0009015600000000, -0.0010616300000000, -0.0027020100000000 ] - [ 0.0012871400000000, -0.0006652300000000, -0.0028651700000000 ] - [ 0.0000471400000000, -0.0013374900000000, -0.0026494500000000 ] - [ -0.0000383800000000, -0.0009363400000000, -0.0030924300000000 ] - [ 0.0009173300000000, 0.0005587400000000, -0.0026573100000000 ] - [ 0.0005546500000000, 0.0004914400000000, -0.0030057900000000 ] - [ 0.0002844300000000, 0.0010738500000000, -0.0035240200000000 ] - [ -0.0013171000000000, -0.0007571000000000, -0.0028632100000000 ] - [ -0.0001351400000000, -0.0004187500000000, -0.0164558100000000 ] - [ -0.0000438700000000, -0.0001808100000000, -0.0156847200000000 ] - [ 0.0049856300000000, 0.0049819200000000, -0.0009226700000000 ] - [ 0.0000543300000000, 0.0014864700000000, -0.0028851100000000 ] - [ -0.0009214200000000, 0.0006550900000000, -0.0024223400000000 ] - [ 0.0003126900000000, 0.0005696000000000, -0.0019046300000000 ] - [ 0.0005173700000000, 0.0017473400000000, 0.0065920900000000 ] - [ 0.0000283200000000, -0.0000902600000000, 0.0056288900000000 ] - [ 0.0000459800000000, 0.0001103400000000, 0.0056691700000000 ] - [ 0.0005760600000000, -0.0001897300000000, 0.0079171100000000 ] - [ 0.0000239800000000, 0.0009268100000000, 0.0045566700000000 ] - [ 0.0060065600000000, 0.0049267400000000, 0.0076164900000000 ] - 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