# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1704dcf-7524-4def-8173-af53f9bdef55/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 Rb2Sn(H2N)6 / P-3 (147) / materials id 643359](https://mdr.nims.go.jp/datasets/741e4606-24a6-4c7c-9d43-5e3ff76f937c) ## 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: "P-3" number: 147 Hall_symbol: "-P 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.578383480000000, -0.000000190000000, 0.000000000000000 ] # a - [ -3.289191570000000, 5.697047300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.640408230000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.802576480000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.197423520000000 ] mass: 85.467800 - symbol: Sn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: H # 4 coordinates: [ 0.286663310000000, 0.423400910000000, 0.772933310000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.136737600000000, 0.713336690000000, 0.772933310000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.576599090000000, 0.863262400000000, 0.772933310000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.713336690000000, 0.576599090000000, 0.227066690000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.863262400000000, 0.286663310000000, 0.227066690000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.423400910000000, 0.136737600000000, 0.227066690000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.054674690000000, 0.260535720000000, 0.609780760000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.205861010000000, 0.945325310000000, 0.609780760000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.739464280000000, 0.794138990000000, 0.609780760000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.945325310000000, 0.739464280000000, 0.390219240000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.794138990000000, 0.054674690000000, 0.390219240000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.260535720000000, 0.205861010000000, 0.390219240000000 ] mass: 1.007940 - symbol: N # 16 coordinates: [ 0.106822590000000, 0.314325130000000, 0.781694170000000 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.207502550000000, 0.893177410000000, 0.781694170000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.685674870000000, 0.792497450000000, 0.781694170000000 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.893177410000000, 0.685674870000000, 0.218305830000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.792497450000000, 0.106822590000000, 0.218305830000000 ] mass: 14.006700 - symbol: N # 21 coordinates: [ 0.314325130000000, 0.207502550000000, 0.218305830000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.152013031729689, 0.087764758859460, 0.000000000000000 ] # a* - [ 0.000000005069727, 0.175529526791063, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.177292131920742 ] # c*unit_cell: lattice: - [ 6.578383480000000, -0.000000190000000, 0.000000000000000 ] # a - [ -3.289191570000000, 5.697047300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.640408230000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.802576480000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.197423520000000 ] mass: 85.467800 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.286663310000000, 0.423400910000000, 0.772933310000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.136737600000000, 0.713336690000000, 0.772933310000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.576599090000000, 0.863262400000000, 0.772933310000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.713336690000000, 0.576599090000000, 0.227066690000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.863262400000000, 0.286663310000000, 0.227066690000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.423400910000000, 0.136737600000000, 0.227066690000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.054674690000000, 0.260535720000000, 0.609780760000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.205861010000000, 0.945325310000000, 0.609780760000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.739464280000000, 0.794138990000000, 0.609780760000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.945325310000000, 0.739464280000000, 0.390219240000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.794138990000000, 0.054674690000000, 0.390219240000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.260535720000000, 0.205861010000000, 0.390219240000000 ] mass: 1.007940 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.106822590000000, 0.314325130000000, 0.781694170000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.207502550000000, 0.893177410000000, 0.781694170000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.685674870000000, 0.792497450000000, 0.781694170000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.893177410000000, 0.685674870000000, 0.218305830000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.792497450000000, 0.106822590000000, 0.218305830000000 ] mass: 14.006700 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.314325130000000, 0.207502550000000, 0.218305830000000 ] mass: 14.006700 reduced_to: 21supercell: lattice: - [ 6.578383480000000, -0.000000190000000, 0.000000000000000 ] # a - [ -3.289191570000000, 5.697047300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.280816460000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.401288240000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.901288240000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.098711760000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.598711760000000 ] mass: 85.467800 reduced_to: 3 - symbol: Sn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 5 - symbol: H # 7 coordinates: [ 0.286663310000000, 0.423400910000000, 0.386466655000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.286663310000000, 0.423400910000000, 0.886466655000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 9 coordinates: [ 0.136737600000000, 0.713336690000000, 0.386466655000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.136737600000000, 0.713336690000000, 0.886466655000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.576599090000000, 0.863262400000000, 0.386466655000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.576599090000000, 0.863262400000000, 0.886466655000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 13 coordinates: [ 0.713336690000000, 0.576599090000000, 0.113533345000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.713336690000000, 0.576599090000000, 0.613533345000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.863262400000000, 0.286663310000000, 0.113533345000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.863262400000000, 0.286663310000000, 0.613533345000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 17 coordinates: [ 0.423400910000000, 0.136737600000000, 0.113533345000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.423400910000000, 0.136737600000000, 0.613533345000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.054674690000000, 0.260535720000000, 0.304890380000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.054674690000000, 0.260535720000000, 0.804890380000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 21 coordinates: [ 0.205861010000000, 0.945325310000000, 0.304890380000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.205861010000000, 0.945325310000000, 0.804890380000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.739464280000000, 0.794138990000000, 0.304890380000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.739464280000000, 0.794138990000000, 0.804890380000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 25 coordinates: [ 0.945325310000000, 0.739464280000000, 0.195109620000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.945325310000000, 0.739464280000000, 0.695109620000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.794138990000000, 0.054674690000000, 0.195109620000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.794138990000000, 0.054674690000000, 0.695109620000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 29 coordinates: [ 0.260535720000000, 0.205861010000000, 0.195109620000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.260535720000000, 0.205861010000000, 0.695109620000000 ] mass: 1.007940 reduced_to: 29 - symbol: N # 31 coordinates: [ 0.106822590000000, 0.314325130000000, 0.390847085000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.106822590000000, 0.314325130000000, 0.890847085000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 33 coordinates: [ 0.207502550000000, 0.893177410000000, 0.390847085000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.207502550000000, 0.893177410000000, 0.890847085000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.685674870000000, 0.792497450000000, 0.390847085000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.685674870000000, 0.792497450000000, 0.890847085000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 37 coordinates: [ 0.893177410000000, 0.685674870000000, 0.109152915000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.893177410000000, 0.685674870000000, 0.609152915000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.792497450000000, 0.106822590000000, 0.109152915000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.792497450000000, 0.106822590000000, 0.609152915000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 41 coordinates: [ 0.314325130000000, 0.207502550000000, 0.109152915000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.314325130000000, 0.207502550000000, 0.609152915000000 ] mass: 14.006700 reduced_to: 41born_effective_charge:- # 1 (Rb) - [ 1.305013070000000, -0.034152670000000, 0.000000000000000 ] - [ 0.034152660000000, 1.305013070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.113372810000000 ]- # 2 (Rb) - [ 1.305013070000000, -0.034152670000000, 0.000000000000000 ] - [ 0.034152660000000, 1.305013070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.113372810000000 ]- # 3 (Sn) - [ 3.614630830000000, -0.093197280000000, 0.000000000000000 ] - [ 0.093197280000000, 3.614630830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.737837880000000 ]- # 4 (H) - [ 0.163296360000000, -0.020685280000000, 0.079861060000000 ] - [ 0.025508180000000, 0.357327000000000, 0.107313490000000 ] - [ 0.029496350000000, 0.080476820000000, 0.136089800000000 ]- # 5 (H) - [ 0.306730963022725, -0.108320186422851, 0.053005678501325 ] - [ -0.062126726836472, 0.213892396977275, -0.122818451876966 ] - [ 0.054946795566573, -0.065782998331933, 0.136089800000000 ]- # 6 (H) - [ 0.310907716910927, 0.059715276762199, -0.132866738501325 ] - [ 0.105908736606972, 0.209715643089074, 0.015504961876966 ] - [ -0.084443145566573, -0.014693821668067, 0.136089800000000 ]- # 7 (H) - [ 0.163296360000000, -0.020685280000000, 0.079861060000000 ] - [ 0.025508180000000, 0.357327000000000, 0.107313490000000 ] - [ 0.029496350000000, 0.080476820000000, 0.136089800000000 ]- # 8 (H) - [ 0.306730963022725, -0.108320186422851, 0.053005678501325 ] - [ -0.062126726836472, 0.213892396977275, -0.122818451876966 ] - [ 0.054946795566573, -0.065782998331933, 0.136089800000000 ]- # 9 (H) - [ 0.310907716910927, 0.059715276762199, -0.132866738501325 ] - [ 0.105908736606972, 0.209715643089074, 0.015504961876966 ] - [ -0.084443145566573, -0.014693821668067, 0.136089800000000 ]- # 10 (H) - [ 0.252090500000000, -0.032428880000000, 0.042856130000000 ] - [ -0.032116520000000, 0.182567640000000, -0.033829430000000 ] - [ 0.032549170000000, 0.036631470000000, 0.001069800000000 ]- # 11 (H) - [ 0.227897333048597, 0.046084451366789, -0.050725210716786 ] - [ 0.046396811537591, 0.206760806951403, -0.020199782289255 ] - [ 0.015449198596122, -0.046504143039377, 0.001069800000000 ]- # 12 (H) - [ 0.171999376950954, -0.014124111543019, 0.007869080716786 ] - [ -0.013811751360618, 0.262658763049046, 0.054029212289255 ] - [ -0.047998368596122, 0.009872673039377, 0.001069800000000 ]- # 13 (H) - [ 0.252090500000000, -0.032428880000000, 0.042856130000000 ] - [ -0.032116520000000, 0.182567640000000, -0.033829430000000 ] - [ 0.032549170000000, 0.036631470000000, 0.001069800000000 ]- # 14 (H) - [ 0.227897333048597, 0.046084451366789, -0.050725210716786 ] - [ 0.046396811537591, 0.206760806951403, -0.020199782289255 ] - [ 0.015449198596122, -0.046504143039377, 0.001069800000000 ]- # 15 (H) - [ 0.171999376950954, -0.014124111543019, 0.007869080716786 ] - [ -0.013811751360618, 0.262658763049046, 0.054029212289255 ] - [ -0.047998368596122, 0.009872673039377, 0.001069800000000 ]- # 16 (N) - [ -1.267149100000000, 0.203889430000000, -0.106743990000000 ] - [ 0.103549410000000, -1.763018050000000, 0.200003280000000 ] - [ -0.036901840000000, 0.091829750000000, -1.131256850000000 ]- # 17 (N) - [ -1.772175735237390, 0.188027853251689, 0.226579916094397 ] - [ 0.087687834193714, -1.257991414762610, -0.007558633051265 ] - [ 0.097977816416814, -0.013956944062793, -1.131256850000000 ]- # 18 (N) - [ -1.505925889618490, -0.241407253717672, -0.119835926094397 ] - [ -0.341747273966341, -1.524241260381510, -0.192444646948735 ] - [ -0.061075976416814, -0.077872805937207, -1.131256850000000 ]- # 19 (N) - [ -1.267149100000000, 0.203889430000000, -0.106743990000000 ] - [ 0.103549410000000, -1.763018050000000, 0.200003280000000 ] - [ -0.036901840000000, 0.091829750000000, -1.131256850000000 ]- # 20 (N) - [ -1.772175735237390, 0.188027853251689, 0.226579916094397 ] - [ 0.087687834193714, -1.257991414762610, -0.007558633051265 ] - [ 0.097977816416814, -0.013956944062793, -1.131256850000000 ]- # 21 (N) - [ -1.505925889618490, -0.241407253717672, -0.119835926094397 ] - [ -0.341747273966341, -1.524241260381510, -0.192444646948735 ] - [ -0.061075976416814, -0.077872805937207, -1.131256850000000 ]dielectric_constant: - [ 3.337747940000000, 0.000000160000000, 0.000000000000000 ] - [ -0.000000150000000, 3.337747950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.061510270000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000002888248, 0.0000000000000000 ] forces: - [ -0.0284627900000000, 0.0000132100000000, -0.0001615000000000 ] - [ -0.0002329100000000, 0.0000009300000000, -0.0001248400000000 ] - [ 0.0003367500000000, 0.0000027500000000, 0.0001225100000000 ] - [ 0.0015943500000000, 0.0000111500000000, 0.0001317900000000 ] - [ 0.0015851500000000, 0.0004386500000000, 0.0000029000000000 ] - [ 0.0078128000000000, -0.0002070300000000, 0.0000253100000000 ] - [ 0.0042141700000000, -0.0032082600000000, 0.0008445400000000 ] - [ -0.0005502100000000, -0.0002470500000000, 0.0000902100000000 ] - [ 0.0025139600000000, 0.0027016400000000, -0.0004850600000000 ] - [ 0.0001653700000000, 0.0005078400000000, 0.0001033700000000 ] - [ -0.0006019600000000, -0.0029350700000000, -0.0000646900000000 ] - [ 0.0002595300000000, -0.0004452500000000, 0.0001175400000000 ] - [ 0.0004528200000000, 0.0000286600000000, 0.0001751400000000 ] - [ 0.0000132700000000, -0.0005252200000000, -0.0013620700000000 ] - [ -0.0002127300000000, -0.0002878600000000, -0.0006183000000000 ] - [ 0.0003577700000000, -0.0004771500000000, 0.0029700600000000 ] - [ -0.0007125300000000, 0.0004982300000000, 0.0001361500000000 ] - [ -0.0009579200000000, 0.0010208900000000, -0.0019231700000000 ] - [ 0.0028510700000000, -0.0001447000000000, -0.0007708000000000 ] - [ 0.0009177400000000, 0.0005397600000000, 0.0002087300000000 ] - [ 0.0008422700000000, 0.0002928400000000, 0.0007155100000000 ] - [ 0.0000898600000000, -0.0007285600000000, -0.0000639200000000 ] - [ -0.0008260600000000, -0.0005412600000000, 0.0003589800000000 ] - [ -0.0006790100000000, 0.0003107300000000, 0.0001645700000000 ] - [ -0.0010129400000000, -0.0000155000000000, -0.0001489300000000 ] - [ -0.0001753200000000, -0.0003853500000000, -0.0002778200000000 ] - [ 0.0003717100000000, 0.0000586500000000, -0.0003164600000000 ] - [ 0.0000689800000000, 0.0011077200000000, -0.0006232300000000 ] - [ 0.0019006100000000, 0.0001011700000000, 0.0001468600000000 ] - [ 0.0009262100000000, -0.0005645400000000, 0.0005880900000000 ] - [ 0.0059846800000000, 0.0029007400000000, -0.0006472000000000 ] - [ -0.0001919400000000, 0.0001112500000000, 0.0000699600000000 ] - [ 0.0011445400000000, 0.0027575300000000, 0.0003949600000000 ] - [ -0.0000105900000000, -0.0003729000000000, 0.0000572700000000 ] - [ 0.0028965400000000, -0.0008124600000000, 0.0004592300000000 ] - [ -0.0002675500000000, 0.0003004000000000, 0.0000874800000000 ] - [ -0.0000558900000000, -0.0006976800000000, 0.0000481400000000 ] - [ -0.0003157600000000, -0.0009008200000000, 0.0003269800000000 ] - [ -0.0004318700000000, 0.0006062900000000, 0.0005593100000000 ] - [ -0.0001241400000000, 0.0002757400000000, 0.0005324600000000 ] - [ -0.0007950500000000, -0.0006569200000000, -0.0008263400000000 ] - [ -0.0006829800000000, -0.0004331800000000, -0.0010237500000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000002888248, 0.0000000000000000 ] forces: - 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