# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1f50a4b7-b682-4fef-ac44-b0f1b74076c1/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 La3CuGeS7 / P6_3 (173) / materials id 582767](https://mdr.nims.go.jp/datasets/b415b19c-a24c-4a66-8397-6f1064363090) ## 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: - [ 10.218247640000000, -0.000000010000000, 0.000000000000000 ] # a - [ -5.109123820000000, 8.849262050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.811183310000000 ] # c points: - symbol: La # 1 coordinates: [ 0.356738600000000, 0.229387810000000, 0.317937110000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.229387810000000, 0.872649210000000, 0.817937110000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.872649210000000, 0.643261400000000, 0.317937110000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.770612190000000, 0.127350790000000, 0.317937110000000 ] mass: 138.905470 - symbol: La # 5 coordinates: [ 0.127350790000000, 0.356738600000000, 0.817937110000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.643261400000000, 0.770612190000000, 0.817937110000000 ] mass: 138.905470 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.295043430000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.795043430000000 ] mass: 63.546000 - symbol: Ge # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.399598160000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.899598160000000 ] mass: 72.640000 - symbol: S # 11 coordinates: [ 0.520666980000000, 0.104269710000000, 0.049681560000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.750674810000000, 0.839543190000000, 0.304940830000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.479333020000000, 0.895730290000000, 0.549681560000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.023379930000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.104269710000000, 0.583602730000000, 0.549681560000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.895730290000000, 0.416397270000000, 0.049681560000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.249325190000000, 0.160456810000000, 0.804940830000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.416397270000000, 0.520666980000000, 0.549681560000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.583602730000000, 0.479333020000000, 0.049681560000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.088868380000000, 0.249325190000000, 0.304940830000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.523379930000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.911131620000000, 0.750674810000000, 0.804940830000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.839543190000000, 0.088868380000000, 0.804940830000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.160456810000000, 0.911131620000000, 0.304940830000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.097864138333314, 0.056501886536687, 0.000000000000000 ] # a* - [ 0.000000000110590, 0.113003773073374, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.172081992023755 ] # c*unit_cell: lattice: - [ 10.218247640000000, -0.000000010000000, 0.000000000000000 ] # a - [ -5.109123820000000, 8.849262050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.811183310000000 ] # c points: - symbol: La # 1 coordinates: [ 0.356738600000000, 0.229387810000000, 0.317937110000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.229387810000000, 0.872649210000000, 0.817937110000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.872649210000000, 0.643261400000000, 0.317937110000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.770612190000000, 0.127350790000000, 0.317937110000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.127350790000000, 0.356738600000000, 0.817937110000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.643261400000000, 0.770612190000000, 0.817937110000000 ] mass: 138.905470 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.295043430000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.795043430000000 ] mass: 63.546000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.399598160000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.899598160000000 ] mass: 72.640000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.520666980000000, 0.104269710000000, 0.049681560000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.750674810000000, 0.839543190000000, 0.304940830000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.479333020000000, 0.895730290000000, 0.549681560000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.023379930000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.104269710000000, 0.583602730000000, 0.549681560000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.895730290000000, 0.416397270000000, 0.049681560000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.249325190000000, 0.160456810000000, 0.804940830000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.416397270000000, 0.520666980000000, 0.549681560000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.583602730000000, 0.479333020000000, 0.049681560000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.088868380000000, 0.249325190000000, 0.304940830000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.523379930000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.911131620000000, 0.750674810000000, 0.804940830000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.839543190000000, 0.088868380000000, 0.804940830000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.160456810000000, 0.911131620000000, 0.304940830000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 10.218247640000000, -0.000000010000000, 0.000000000000000 ] # a - [ -5.109123820000000, 8.849262050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.622366619999999 ] # c points: - symbol: La # 1 coordinates: [ 0.356738600000000, 0.229387810000000, 0.158968555000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.356738600000000, 0.229387810000000, 0.658968555000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.229387810000000, 0.872649210000000, 0.408968555000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.229387810000000, 0.872649210000000, 0.908968555000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 5 coordinates: [ 0.872649210000000, 0.643261400000000, 0.158968555000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.872649210000000, 0.643261400000000, 0.658968555000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 7 coordinates: [ 0.770612190000000, 0.127350790000000, 0.158968555000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.770612190000000, 0.127350790000000, 0.658968555000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 9 coordinates: [ 0.127350790000000, 0.356738600000000, 0.408968555000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.127350790000000, 0.356738600000000, 0.908968555000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.643261400000000, 0.770612190000000, 0.408968555000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 12 coordinates: [ 0.643261400000000, 0.770612190000000, 0.908968555000000 ] mass: 138.905470 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.147521715000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.647521715000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.397521715000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.897521715000000 ] mass: 63.546000 reduced_to: 15 - symbol: Ge # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.199799080000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.699799080000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.449799080000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.949799080000000 ] mass: 72.640000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.520666980000000, 0.104269710000000, 0.024840780000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.520666980000000, 0.104269710000000, 0.524840780000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.750674810000000, 0.839543190000000, 0.152470415000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.750674810000000, 0.839543190000000, 0.652470415000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.479333020000000, 0.895730290000000, 0.274840780000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.479333020000000, 0.895730290000000, 0.774840780000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.011689965000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.511689965000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.104269710000000, 0.583602730000000, 0.274840780000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.104269710000000, 0.583602730000000, 0.774840780000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.895730290000000, 0.416397270000000, 0.024840780000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.895730290000000, 0.416397270000000, 0.524840780000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.249325190000000, 0.160456810000000, 0.402470415000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.249325190000000, 0.160456810000000, 0.902470415000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.416397270000000, 0.520666980000000, 0.274840780000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.416397270000000, 0.520666980000000, 0.774840780000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.583602730000000, 0.479333020000000, 0.024840780000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.583602730000000, 0.479333020000000, 0.524840780000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.088868380000000, 0.249325190000000, 0.152470415000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.088868380000000, 0.249325190000000, 0.652470415000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.261689965000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.761689965000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.911131620000000, 0.750674810000000, 0.402470415000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.911131620000000, 0.750674810000000, 0.902470415000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.839543190000000, 0.088868380000000, 0.402470415000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.839543190000000, 0.088868380000000, 0.902470415000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.160456810000000, 0.911131620000000, 0.152470415000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.160456810000000, 0.911131620000000, 0.652470415000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (La) - [ 4.592680700000000, 0.731512890000000, -0.696907870000000 ] - [ 0.833948440000000, 4.049093840000000, 0.084823220000000 ] - [ -0.158274480000000, 0.189838610000000, 3.962680080000000 ]- # 2 (La) - [ 4.862855195319353, -0.677963123791159, -0.274994871003770 ] - [ -0.575527571160030, 3.778919344680647, 0.645951529139084 ] - [ 0.085267818622374, 0.231989025392102, 3.962680080000000 ]- # 3 (La) - [ 3.507125914831019, -0.207203092276705, 0.421912998996230 ] - [ -0.104767543001289, 5.134648625168981, 0.561128309139085 ] - [ 0.243542298622374, 0.042150415392102, 3.962680080000000 ]- # 4 (La) - [ 4.862855195319353, -0.677963123791159, 0.274994871003770 ] - [ -0.575527571160030, 3.778919344680647, -0.645951529139084 ] - [ -0.085267818622374, -0.231989025392102, 3.962680080000000 ]- # 5 (La) - [ 3.507125914831019, -0.207203092276705, -0.421912998996230 ] - [ -0.104767543001289, 5.134648625168981, -0.561128309139085 ] - [ -0.243542298622374, -0.042150415392102, 3.962680080000000 ]- # 6 (La) - [ 4.592680700000000, 0.731512890000000, 0.696907870000000 ] - [ 0.833948440000000, 4.049093840000000, -0.084823220000000 ] - [ 0.158274480000000, -0.189838610000000, 3.962680080000000 ]- # 7 (Cu) - [ 0.102400460000000, -0.003685380000000, 0.000000000000000 ] - [ 0.003685380000000, 0.102400460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.674042800000000 ]- # 8 (Cu) - [ 0.102400460007790, -0.003685380000999, 0.000000000000000 ] - [ 0.003685379999001, 0.102400459992210, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.674042800000000 ]- # 9 (Ge) - [ 2.776393970000000, 0.206731030000000, 0.000000000000000 ] - [ -0.206731030000000, 2.776393970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.467617350000000 ]- # 10 (Ge) - [ 2.776393969563006, 0.206731030056054, 0.000000000000000 ] - [ -0.206731029943946, 2.776393970436994, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.467617350000000 ]- # 11 (S) - [ -2.509916300000000, -0.343318240000000, -0.298710640000000 ] - [ -0.214162380000000, -2.383321450000000, -0.044223170000000 ] - [ -0.219953580000000, -0.157277960000000, -1.806060870000000 ]- # 12 (S) - [ -2.051493140000000, 0.764693990000000, -0.033003500000000 ] - [ 0.645022770000000, -2.314046950000000, -0.099697700000000 ] - [ -0.073307130000000, -0.004332130000000, -2.648453600000000 ]- # 13 (S) - [ -2.509916300000000, -0.343318240000000, 0.298710640000000 ] - [ -0.214162380000000, -2.383321450000000, 0.044223170000000 ] - [ 0.219953580000000, 0.157277960000000, -1.806060870000000 ]- # 14 (S) - [ -1.953289460000000, -0.035165360000000, 0.000000000000000 ] - [ 0.035165360000000, -1.953289460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.666156970000000 ]- # 15 (S) - [ -2.656366351882243, 0.129609403522653, -0.187653708431274 ] - [ 0.258765262530608, -2.236871398117757, 0.236579417390301 ] - [ -0.246183498900229, 0.111846408208691, -1.806060870000000 ]- # 16 (S) - [ -2.656366351882243, 0.129609403522653, 0.187653708431274 ] - [ 0.258765262530608, -2.236871398117757, -0.236579417390301 ] - [ 0.246183498900229, -0.111846408208691, -1.806060870000000 ]- # 17 (S) - [ -2.051493140000000, 0.764693990000000, 0.033003500000000 ] - [ 0.645022770000000, -2.314046950000000, 0.099697700000000 ] - [ 0.073307130000000, 0.004332130000000, -2.648453600000000 ]- # 18 (S) - [ -2.173573972928161, 0.019975046770665, -0.111056931568726 ] - [ 0.149130906887108, -2.719663777071839, -0.280802587390301 ] - [ 0.026229918900229, -0.269124368208691, -1.806060870000000 ]- # 19 (S) - [ -2.173573972928161, 0.019975046770665, 0.111056931568726 ] - [ 0.149130906887108, -2.719663777071839, 0.280802587390301 ] - [ -0.026229918900229, 0.269124368208691, -1.806060870000000 ]- # 20 (S) - [ -2.858833760699536, -0.178904445135776, -0.069838990935300 ] - [ -0.298575665308534, -1.506706329300464, 0.078430719307987 ] - [ 0.032901830308171, 0.065651901909546, -2.648453600000000 ]- # 21 (S) - [ -1.953289459925666, -0.035165360009535, 0.000000000000000 ] - [ 0.035165359990465, -1.953289460074334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.666156970000000 ]- # 22 (S) - [ -2.858833760699536, -0.178904445135776, 0.069838990935300 ] - [ -0.298575665308534, -1.506706329300464, -0.078430719307987 ] - [ -0.032901830308171, -0.065651901909546, -2.648453600000000 ]- # 23 (S) - [ -1.637983234476137, -0.406282715921943, -0.102842490935300 ] - [ -0.525953933366002, -2.727556855523863, -0.021266980692013 ] - [ -0.040405299691829, 0.061319771909546, -2.648453600000000 ]- # 24 (S) - [ -1.637983234476137, -0.406282715921943, 0.102842490935300 ] - [ -0.525953933366002, -2.727556855523863, 0.021266980692013 ] - [ 0.040405299691829, -0.061319771909546, -2.648453600000000 ]dielectric_constant: - [ 7.948562960000000, 0.000844560000000, 0.000000000000000 ] - [ -0.000844560000000, 7.948562950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.606790030000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000097864, 0.0000000000000000 ] forces: - [ -0.0808635900000000, -0.0114357900000000, 0.0089801200000000 ] - [ -0.0025016200000000, -0.0017769500000000, -0.0003579800000000 ] - [ -0.0027176300000000, -0.0000227600000000, 0.0004206400000000 ] - [ -0.0041214800000000, -0.0009117100000000, -0.0001382700000000 ] - [ 0.0022805700000000, 0.0082662800000000, -0.0004808300000000 ] - [ 0.0001650900000000, 0.0030026400000000, 0.0001039100000000 ] - [ 0.0153309800000000, -0.0007219600000000, 0.0002982400000000 ] - [ 0.0024776900000000, -0.0016437600000000, -0.0000484700000000 ] - [ 0.0031946800000000, -0.0032355100000000, -0.0067371400000000 ] - [ 0.0035351600000000, -0.0036202000000000, 0.0076419900000000 ] - [ 0.0006743700000000, 0.0006095100000000, -0.0010826100000000 ] - [ 0.0007394000000000, 0.0029966000000000, -0.0003247500000000 ] - [ 0.0045011100000000, 0.0064265300000000, 0.0010443700000000 ] - 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