# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/58a782cc-6866-4ced-b5f2-e99744dffa0d/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 Sm3CuSnS7 / P6_3 (173) / materials id 558042](https://mdr.nims.go.jp/datasets/8c15a9ff-c20c-41b1-83c7-fe09b7da7d0e) ## 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: - [ 9.922405910000000, -0.000000100000000, 0.000000000000000 ] # a - [ -4.961202860000000, 8.593055639999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.929480090000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.357099350000000, 0.137198720000000, 0.757483360000000 ] mass: 150.360000 - symbol: Sm # 2 coordinates: [ 0.862801280000000, 0.219900630000000, 0.757483360000000 ] mass: 150.360000 - symbol: Sm # 3 coordinates: [ 0.642900650000000, 0.862801280000000, 0.257483360000000 ] mass: 150.360000 - symbol: Sm # 4 coordinates: [ 0.219900630000000, 0.357099350000000, 0.257483360000000 ] mass: 150.360000 - symbol: Sm # 5 coordinates: [ 0.780099370000000, 0.642900650000000, 0.757483360000000 ] mass: 150.360000 - symbol: Sm # 6 coordinates: [ 0.137198720000000, 0.780099370000000, 0.257483360000000 ] mass: 150.360000 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.205334070000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.705334070000000 ] mass: 63.546000 - symbol: Sn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.830163560000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.330163560000000 ] mass: 118.710000 - symbol: S # 11 coordinates: [ 0.429618760000000, 0.916503280000000, 0.006243960000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.257205820000000, 0.101572370000000, 0.221986220000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.513115470000000, 0.429618760000000, 0.506243960000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.101572370000000, 0.844366550000000, 0.721986220000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.898427630000000, 0.155633450000000, 0.221986220000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.486884530000000, 0.570381240000000, 0.006243960000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.083496720000000, 0.513115470000000, 0.006243960000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.916503280000000, 0.486884530000000, 0.506243960000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.433661700000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.742794180000000, 0.898427630000000, 0.721986220000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.933661700000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.844366550000000, 0.742794180000000, 0.221986220000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.155633450000000, 0.257205820000000, 0.721986220000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.570381240000000, 0.083496720000000, 0.506243960000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.100782009412740, 0.058186518775414, 0.000000000000000 ] # a* - [ 0.000000001172831, 0.116373039779206, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.168648850290684 ] # c*unit_cell: lattice: - [ 9.922405910000000, -0.000000100000000, 0.000000000000000 ] # a - [ -4.961202860000000, 8.593055639999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.929480090000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.357099350000000, 0.137198720000000, 0.757483360000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.862801280000000, 0.219900630000000, 0.757483360000000 ] mass: 150.360000 reduced_to: 2 - symbol: Sm # 3 coordinates: [ 0.642900650000000, 0.862801280000000, 0.257483360000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.219900630000000, 0.357099350000000, 0.257483360000000 ] mass: 150.360000 reduced_to: 4 - symbol: Sm # 5 coordinates: [ 0.780099370000000, 0.642900650000000, 0.757483360000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.137198720000000, 0.780099370000000, 0.257483360000000 ] mass: 150.360000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.205334070000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.705334070000000 ] mass: 63.546000 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.830163560000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.330163560000000 ] mass: 118.710000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.429618760000000, 0.916503280000000, 0.006243960000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.257205820000000, 0.101572370000000, 0.221986220000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.513115470000000, 0.429618760000000, 0.506243960000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.101572370000000, 0.844366550000000, 0.721986220000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.898427630000000, 0.155633450000000, 0.221986220000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.486884530000000, 0.570381240000000, 0.006243960000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.083496720000000, 0.513115470000000, 0.006243960000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.916503280000000, 0.486884530000000, 0.506243960000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.433661700000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.742794180000000, 0.898427630000000, 0.721986220000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.933661700000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.844366550000000, 0.742794180000000, 0.221986220000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.155633450000000, 0.257205820000000, 0.721986220000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.570381240000000, 0.083496720000000, 0.506243960000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 9.922405910000000, -0.000000100000000, 0.000000000000000 ] # a - [ -4.961202860000000, 8.593055639999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.858960180000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.357099350000000, 0.137198720000000, 0.378741680000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.357099350000000, 0.137198720000000, 0.878741680000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.862801280000000, 0.219900630000000, 0.378741680000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.862801280000000, 0.219900630000000, 0.878741680000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 5 coordinates: [ 0.642900650000000, 0.862801280000000, 0.128741680000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.642900650000000, 0.862801280000000, 0.628741680000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 7 coordinates: [ 0.219900630000000, 0.357099350000000, 0.128741680000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 8 coordinates: [ 0.219900630000000, 0.357099350000000, 0.628741680000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 9 coordinates: [ 0.780099370000000, 0.642900650000000, 0.378741680000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 10 coordinates: [ 0.780099370000000, 0.642900650000000, 0.878741680000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 11 coordinates: [ 0.137198720000000, 0.780099370000000, 0.128741680000000 ] mass: 150.360000 reduced_to: 11 - symbol: Sm # 12 coordinates: [ 0.137198720000000, 0.780099370000000, 0.628741680000000 ] mass: 150.360000 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.102667035000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.602667035000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.352667035000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.852667035000000 ] mass: 63.546000 reduced_to: 15 - symbol: Sn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.415081780000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.915081780000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.165081780000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.665081780000000 ] mass: 118.710000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.429618760000000, 0.916503280000000, 0.003121980000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.429618760000000, 0.916503280000000, 0.503121980000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.257205820000000, 0.101572370000000, 0.110993110000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.257205820000000, 0.101572370000000, 0.610993110000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.513115470000000, 0.429618760000000, 0.253121980000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.513115470000000, 0.429618760000000, 0.753121980000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.101572370000000, 0.844366550000000, 0.360993110000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.101572370000000, 0.844366550000000, 0.860993110000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.898427630000000, 0.155633450000000, 0.110993110000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.898427630000000, 0.155633450000000, 0.610993110000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.486884530000000, 0.570381240000000, 0.003121980000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.486884530000000, 0.570381240000000, 0.503121980000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.083496720000000, 0.513115470000000, 0.003121980000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.083496720000000, 0.513115470000000, 0.503121980000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.916503280000000, 0.486884530000000, 0.253121980000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.916503280000000, 0.486884530000000, 0.753121980000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.216830850000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.716830850000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.742794180000000, 0.898427630000000, 0.360993110000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.742794180000000, 0.898427630000000, 0.860993110000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.466830850000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.966830850000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.844366550000000, 0.742794180000000, 0.110993110000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.844366550000000, 0.742794180000000, 0.610993110000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.155633450000000, 0.257205820000000, 0.360993110000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.155633450000000, 0.257205820000000, 0.860993110000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.570381240000000, 0.083496720000000, 0.253121980000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.570381240000000, 0.083496720000000, 0.753121980000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (Sm) - [ 4.765149920000000, 0.669470390000000, -0.293659560000000 ] - [ 0.529666790000000, 3.874128590000000, -0.535054150000000 ] - [ 0.159536570000000, -0.090448860000000, 3.648446870000000 ]- # 2 (Sm) - [ 4.616125552816492, -0.615706049358505, 0.610200266833489 ] - [ -0.755509647488142, 4.023152957183508, 0.013210435679256 ] - [ -0.001437274409763, 0.183387152614063, 3.648446870000000 ]- # 3 (Sm) - [ 4.765149920000000, 0.669470390000000, 0.293659560000000 ] - [ 0.529666790000000, 3.874128590000000, 0.535054150000000 ] - [ -0.159536570000000, 0.090448860000000, 3.648446870000000 ]- # 4 (Sm) - [ 3.577642292388441, 0.155941057076192, 0.316540706833489 ] - [ 0.016137460028121, 5.061636217611561, -0.521843714320744 ] - [ 0.158099295590237, 0.092938292614063, 3.648446870000000 ]- # 5 (Sm) - [ 3.577642292388441, 0.155941057076192, -0.316540706833489 ] - [ 0.016137460028121, 5.061636217611561, 0.521843714320744 ] - [ -0.158099295590237, -0.092938292614063, 3.648446870000000 ]- # 6 (Sm) - [ 4.616125552816492, -0.615706049358505, -0.610200266833489 ] - [ -0.755509647488142, 4.023152957183508, -0.013210435679256 ] - [ 0.001437274409763, -0.183387152614063, 3.648446870000000 ]- # 7 (Cu) - [ 0.153911590000000, 0.046099010000000, 0.000000000000000 ] - [ -0.046099010000000, 0.153911590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.343601900000000 ]- # 8 (Cu) - [ 0.153911590043048, 0.046099010081496, 0.000000000000000 ] - [ -0.046099009918504, 0.153911589956952, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.343601900000000 ]- # 9 (Sn) - [ 3.200244390000000, -0.150427590000000, 0.000000000000000 ] - [ 0.150427590000000, 3.200244390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.544455290000000 ]- # 10 (Sn) - [ 3.200244389859529, -0.150427590265932, 0.000000000000000 ] - [ 0.150427589734068, 3.200244390140472, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.544455290000000 ]- # 11 (S) - [ -2.541886690000000, 0.230338620000000, -0.235736660000000 ] - [ 0.181402510000000, -2.311499180000000, 0.192386330000000 ] - [ -0.273081570000000, 0.398916930000000, -1.746099820000000 ]- # 12 (S) - [ -1.852903760000000, 0.381475080000000, 0.231109910000000 ] - [ 0.560506720000000, -2.770575790000000, 0.041632020000000 ] - [ 0.148838520000000, 0.075700920000000, -2.401953480000000 ]- # 13 (S) - [ -2.547385196632571, -0.178227945941857, -0.284479779023707 ] - [ -0.227164055429104, -2.306000673367429, -0.107960770875054 ] - [ -0.482012980398570, -0.037037112408238, -1.746099820000000 ]- # 14 (S) - [ -2.133267698232295, -0.722374916271600, 0.151609342148603 ] - [ -0.543343274367334, -2.490211851767705, -0.179331043038609 ] - [ 0.139978179643613, -0.091047479396800, -2.401953480000000 ]- # 15 (S) - [ -2.133267698232295, -0.722374916271600, -0.151609342148603 ] - [ -0.543343274367334, -2.490211851767705, 0.179331043038609 ] - [ -0.139978179643613, 0.091047479396800, -2.401953480000000 ]- # 16 (S) - [ -2.547385196632571, -0.178227945941857, 0.284479779023707 ] - [ -0.227164055429104, -2.306000673367429, 0.107960770875054 ] - [ 0.482012980398570, 0.037037112408238, -1.746099820000000 ]- # 17 (S) - [ -2.190806918295696, 0.021293490945238, -0.048743119023707 ] - [ -0.027642619484085, -2.662578951704304, -0.300347100875054 ] - [ -0.208931410398570, -0.435954042408238, -1.746099820000000 ]- # 18 (S) - [ -2.190806918295696, 0.021293490945238, 0.048743119023707 ] - [ -0.027642619484085, -2.662578951704304, 0.300347100875054 ] - [ 0.208931410398570, 0.435954042408238, -1.746099820000000 ]- # 19 (S) - [ -2.097775620000000, 0.089766480000000, 0.000000000000000 ] - [ -0.089766480000000, -2.097775610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.389237890000000 ]- # 20 (S) - [ -1.852903760000000, 0.381475080000000, -0.231109910000000 ] - [ 0.560506720000000, -2.770575790000000, -0.041632020000000 ] - [ -0.148838520000000, -0.075700920000000, -2.401953480000000 ]- # 21 (S) - [ -2.097775612416174, 0.089766484488820, 0.000000000000000 ] - [ -0.089766475511180, -2.097775617583825, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.389237890000000 ]- # 22 (S) - [ -2.949047867030140, 0.072352373893382, -0.079500567851397 ] - [ 0.251384016415588, -1.674431682969860, -0.220963063038609 ] - [ -0.008860340356387, -0.166748399396800, -2.401953480000000 ]- # 23 (S) - [ -2.949047867030140, 0.072352373893382, 0.079500567851397 ] - [ 0.251384016415588, -1.674431682969860, 0.220963063038609 ] - [ 0.008860340356387, 0.166748399396800, -2.401953480000000 ]- # 24 (S) - [ -2.541886690000000, 0.230338620000000, 0.235736660000000 ] - [ 0.181402510000000, -2.311499180000000, -0.192386330000000 ] - [ 0.273081570000000, -0.398916930000000, -1.746099820000000 ]dielectric_constant: - [ 8.660556710000000, 0.000013910000000, 0.000000000000000 ] - [ -0.000013910000000, 8.660556720000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.474789120000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000001007820, 0.0000000000000000 ] forces: - [ -0.0878574100000000, -0.0103299400000000, -0.0000897200000000 ] - [ -0.0027770600000000, 0.0002416800000000, -0.0035599800000000 ] - [ 0.0139321400000000, -0.0019311900000000, -0.0028326200000000 ] - [ 0.0007154600000000, -0.0023102500000000, -0.0026125800000000 ] - [ 0.0045207400000000, -0.0030216300000000, -0.0031714800000000 ] - [ 0.0045045800000000, -0.0008163500000000, -0.0020994600000000 ] - [ -0.0024390200000000, -0.0038774400000000, 0.0032255700000000 ] - [ -0.0003080400000000, -0.0035472200000000, -0.0073363700000000 ] - [ 0.0035921900000000, 0.0079158500000000, -0.0041106300000000 ] - [ 0.0015170400000000, 0.0018530000000000, -0.0023244000000000 ] - [ -0.0014227900000000, 0.0029175300000000, -0.0007074800000000 ] - [ -0.0026334300000000, 0.0037948000000000, -0.0038729400000000 ] - [ 0.0001950700000000, -0.0001089200000000, 0.0007039700000000 ] - 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