# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/76a59a16-bb7b-4583-af00-fc85ab2d1245/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 Cs2MoS4 / Pnma (62) / materials id 560635](https://mdr.nims.go.jp/datasets/6d890c11-64d3-4db1-80eb-f1ecbded6b7b) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.045287970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.122124490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.626687950000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.844881330000000, 0.750000000000000, 0.897478480000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.655118670000000, 0.250000000000000, 0.397478480000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.463172910000000, 0.250000000000000, 0.831937220000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.344881330000000, 0.750000000000000, 0.602521520000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.036827090000000, 0.750000000000000, 0.331937220000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.155118670000000, 0.250000000000000, 0.102521520000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.963172910000000, 0.250000000000000, 0.668062780000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.536827090000000, 0.750000000000000, 0.168062780000000 ] mass: 132.905452 - symbol: Mo # 9 coordinates: [ 0.252627420000000, 0.750000000000000, 0.921740290000000 ] mass: 95.960000 - symbol: Mo # 10 coordinates: [ 0.247372580000000, 0.250000000000000, 0.421740290000000 ] mass: 95.960000 - symbol: Mo # 11 coordinates: [ 0.747372580000000, 0.250000000000000, 0.078259710000000 ] mass: 95.960000 - symbol: Mo # 12 coordinates: [ 0.752627420000000, 0.750000000000000, 0.578259710000000 ] mass: 95.960000 - symbol: S # 13 coordinates: [ 0.663644150000000, 0.999037720000000, 0.649016360000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.336355850000000, 0.000962280000000, 0.350983640000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.967429280000000, 0.750000000000000, 0.607295810000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.836355850000000, 0.000962280000000, 0.149016360000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.212036410000000, 0.750000000000000, 0.091484420000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.787963590000000, 0.250000000000000, 0.908515580000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.287963590000000, 0.250000000000000, 0.591484420000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.163644150000000, 0.999037720000000, 0.850983640000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.336355850000000, 0.499037720000000, 0.350983640000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.032570720000000, 0.250000000000000, 0.392704190000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.467429280000000, 0.750000000000000, 0.892704190000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.663644150000000, 0.500962280000000, 0.649016360000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.712036410000000, 0.750000000000000, 0.408515580000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.163644150000000, 0.500962280000000, 0.850983640000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.836355850000000, 0.499037720000000, 0.149016360000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.532570720000000, 0.250000000000000, 0.107295810000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.099549162053539, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.140407542918419, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.079197332187179 ] # c*unit_cell: lattice: - [ 10.045287970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.122124490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.626687950000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.844881330000000, 0.750000000000000, 0.897478480000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.655118670000000, 0.250000000000000, 0.397478480000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.463172910000000, 0.250000000000000, 0.831937220000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.344881330000000, 0.750000000000000, 0.602521520000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.036827090000000, 0.750000000000000, 0.331937220000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.155118670000000, 0.250000000000000, 0.102521520000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.963172910000000, 0.250000000000000, 0.668062780000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.536827090000000, 0.750000000000000, 0.168062780000000 ] mass: 132.905452 reduced_to: 8 - symbol: Mo # 9 coordinates: [ 0.252627420000000, 0.750000000000000, 0.921740290000000 ] mass: 95.960000 reduced_to: 9 - symbol: Mo # 10 coordinates: [ 0.247372580000000, 0.250000000000000, 0.421740290000000 ] mass: 95.960000 reduced_to: 10 - symbol: Mo # 11 coordinates: [ 0.747372580000000, 0.250000000000000, 0.078259710000000 ] mass: 95.960000 reduced_to: 11 - symbol: Mo # 12 coordinates: [ 0.752627420000000, 0.750000000000000, 0.578259710000000 ] mass: 95.960000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.663644150000000, 0.999037720000000, 0.649016360000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.336355850000000, 0.000962280000000, 0.350983640000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.967429280000000, 0.750000000000000, 0.607295810000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.836355850000000, 0.000962280000000, 0.149016360000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.212036410000000, 0.750000000000000, 0.091484420000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.787963590000000, 0.250000000000000, 0.908515580000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.287963590000000, 0.250000000000000, 0.591484420000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.163644150000000, 0.999037720000000, 0.850983640000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.336355850000000, 0.499037720000000, 0.350983640000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.032570720000000, 0.250000000000000, 0.392704190000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.467429280000000, 0.750000000000000, 0.892704190000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.663644150000000, 0.500962280000000, 0.649016360000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.712036410000000, 0.750000000000000, 0.408515580000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.163644150000000, 0.500962280000000, 0.850983640000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.836355850000000, 0.499037720000000, 0.149016360000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.532570720000000, 0.250000000000000, 0.107295810000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 20.090575940000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.244248980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.626687950000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.422440665000000, 0.375000000000000, 0.897478480000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.922440665000000, 0.375000000000000, 0.897478480000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.422440665000000, 0.875000000000000, 0.897478480000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.922440665000000, 0.875000000000000, 0.897478480000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.327559335000000, 0.125000000000000, 0.397478480000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.827559335000000, 0.125000000000000, 0.397478480000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.327559335000000, 0.625000000000000, 0.397478480000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.827559335000000, 0.625000000000000, 0.397478480000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.231586455000000, 0.125000000000000, 0.831937220000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.731586455000000, 0.125000000000000, 0.831937220000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.231586455000000, 0.625000000000000, 0.831937220000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.731586455000000, 0.625000000000000, 0.831937220000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.172440665000000, 0.375000000000000, 0.602521520000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.672440665000000, 0.375000000000000, 0.602521520000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.172440665000000, 0.875000000000000, 0.602521520000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.672440665000000, 0.875000000000000, 0.602521520000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.018413545000000, 0.375000000000000, 0.331937220000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.518413545000000, 0.375000000000000, 0.331937220000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.018413545000000, 0.875000000000000, 0.331937220000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.518413545000000, 0.875000000000000, 0.331937220000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.077559335000000, 0.125000000000000, 0.102521520000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.577559335000000, 0.125000000000000, 0.102521520000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.077559335000000, 0.625000000000000, 0.102521520000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.577559335000000, 0.625000000000000, 0.102521520000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.481586455000000, 0.125000000000000, 0.668062780000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.981586455000000, 0.125000000000000, 0.668062780000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.481586455000000, 0.625000000000000, 0.668062780000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.981586455000000, 0.625000000000000, 0.668062780000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.268413545000000, 0.375000000000000, 0.168062780000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.768413545000000, 0.375000000000000, 0.168062780000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 31 coordinates: [ 0.268413545000000, 0.875000000000000, 0.168062780000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.768413545000000, 0.875000000000000, 0.168062780000000 ] mass: 132.905452 reduced_to: 29 - symbol: Mo # 33 coordinates: [ 0.126313710000000, 0.375000000000000, 0.921740290000000 ] mass: 95.960000 reduced_to: 33 - symbol: Mo # 34 coordinates: [ 0.626313710000000, 0.375000000000000, 0.921740290000000 ] mass: 95.960000 reduced_to: 33 - symbol: Mo # 35 coordinates: [ 0.126313710000000, 0.875000000000000, 0.921740290000000 ] mass: 95.960000 reduced_to: 33 - symbol: Mo # 36 coordinates: [ 0.626313710000000, 0.875000000000000, 0.921740290000000 ] mass: 95.960000 reduced_to: 33 - symbol: Mo # 37 coordinates: [ 0.123686290000000, 0.125000000000000, 0.421740290000000 ] mass: 95.960000 reduced_to: 37 - symbol: Mo # 38 coordinates: [ 0.623686290000000, 0.125000000000000, 0.421740290000000 ] mass: 95.960000 reduced_to: 37 - symbol: Mo # 39 coordinates: [ 0.123686290000000, 0.625000000000000, 0.421740290000000 ] mass: 95.960000 reduced_to: 37 - symbol: Mo # 40 coordinates: [ 0.623686290000000, 0.625000000000000, 0.421740290000000 ] mass: 95.960000 reduced_to: 37 - symbol: Mo # 41 coordinates: [ 0.373686290000000, 0.125000000000000, 0.078259710000000 ] mass: 95.960000 reduced_to: 41 - symbol: Mo # 42 coordinates: [ 0.873686290000000, 0.125000000000000, 0.078259710000000 ] mass: 95.960000 reduced_to: 41 - symbol: Mo # 43 coordinates: [ 0.373686290000000, 0.625000000000000, 0.078259710000000 ] mass: 95.960000 reduced_to: 41 - symbol: Mo # 44 coordinates: [ 0.873686290000000, 0.625000000000000, 0.078259710000000 ] mass: 95.960000 reduced_to: 41 - symbol: Mo # 45 coordinates: [ 0.376313710000000, 0.375000000000000, 0.578259710000000 ] mass: 95.960000 reduced_to: 45 - symbol: Mo # 46 coordinates: [ 0.876313710000000, 0.375000000000000, 0.578259710000000 ] mass: 95.960000 reduced_to: 45 - symbol: Mo # 47 coordinates: [ 0.376313710000000, 0.875000000000000, 0.578259710000000 ] mass: 95.960000 reduced_to: 45 - symbol: Mo # 48 coordinates: [ 0.876313710000000, 0.875000000000000, 0.578259710000000 ] mass: 95.960000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.331822075000000, 0.499518860000000, 0.649016360000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.831822075000000, 0.499518860000000, 0.649016360000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.331822075000000, 0.999518860000000, 0.649016360000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.831822075000000, 0.999518860000000, 0.649016360000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.168177925000000, 0.000481140000000, 0.350983640000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.668177925000000, 0.000481140000000, 0.350983640000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.168177925000000, 0.500481140000000, 0.350983640000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.668177925000000, 0.500481140000000, 0.350983640000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.483714640000000, 0.375000000000000, 0.607295810000000 ] mass: 32.065000 reduced_to: 57 - 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symbol: S # 85 coordinates: [ 0.016285360000000, 0.125000000000000, 0.392704190000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.516285360000000, 0.125000000000000, 0.392704190000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.016285360000000, 0.625000000000000, 0.392704190000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.516285360000000, 0.625000000000000, 0.392704190000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.233714640000000, 0.375000000000000, 0.892704190000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.733714640000000, 0.375000000000000, 0.892704190000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.233714640000000, 0.875000000000000, 0.892704190000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.733714640000000, 0.875000000000000, 0.892704190000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.331822075000000, 0.250481140000000, 0.649016360000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.831822075000000, 0.250481140000000, 0.649016360000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.331822075000000, 0.750481140000000, 0.649016360000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.831822075000000, 0.750481140000000, 0.649016360000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.356018205000000, 0.375000000000000, 0.408515580000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.856018205000000, 0.375000000000000, 0.408515580000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.356018205000000, 0.875000000000000, 0.408515580000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.856018205000000, 0.875000000000000, 0.408515580000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.081822075000000, 0.250481140000000, 0.850983640000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.581822075000000, 0.250481140000000, 0.850983640000000 ] mass: 32.065000 reduced_to: 101 - 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symbol: S # 112 coordinates: [ 0.766285360000000, 0.625000000000000, 0.107295810000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Cs) - [ 1.456766860000000, 0.000000000000000, -0.028693860000000 ] - [ 0.000000000000000, 1.266919510000000, 0.000000000000000 ] - [ 0.000678870000000, 0.000000000000000, 1.278107340000000 ]- # 2 (Cs) - [ 1.456766860000000, 0.000000000000000, 0.028693860000000 ] - [ 0.000000000000000, 1.266919510000000, 0.000000000000000 ] - [ -0.000678870000000, 0.000000000000000, 1.278107340000000 ]- # 3 (Cs) - [ 1.323618160000000, 0.000000000000000, 0.084895340000000 ] - [ 0.000000000000000, 1.524033130000000, 0.000000000000000 ] - [ 0.127341490000000, 0.000000000000000, 1.450338140000000 ]- # 4 (Cs) - [ 1.456766860000000, 0.000000000000000, 0.028693860000000 ] - [ 0.000000000000000, 1.266919510000000, 0.000000000000000 ] - [ -0.000678870000000, 0.000000000000000, 1.278107340000000 ]- # 5 (Cs) - [ 1.323618160000000, 0.000000000000000, -0.084895340000000 ] - 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