# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/70228850-4266-4fde-872d-991d8fcd6a78/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 CsHO / Cmc2_1 (36) / materials id 625136](https://mdr.nims.go.jp/datasets/5f9415e0-acb2-4f09-b747-a95a1ee603dd) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 2.153083845000000, -5.551800045000000, 0.000000000000000 ] # a - [ 2.153083845000000, 5.551800045000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.380894600000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.861014130000000, 0.138985870000000, 0.738243290000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.138985870000000, 0.861014130000000, 0.238243290000000 ] mass: 132.905452 - symbol: H # 3 coordinates: [ 0.527994790000000, 0.472005210000000, 0.598360590000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.472005210000000, 0.527994790000000, 0.098360590000000 ] mass: 1.007940 - symbol: O # 5 coordinates: [ 0.585647030000000, 0.414352970000000, 0.773112120000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.414352970000000, 0.585647030000000, 0.273112120000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.232225048346875, -0.090060880425675, 0.000000000000000 ] # a* - [ 0.232225048346875, 0.090060880425675, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.228263880167307 ] # c*unit_cell: lattice: - [ 4.306167690000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.103600090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.380894600000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.638985870000000, 0.738243290000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.861014130000000, 0.238243290000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.138985870000000, 0.738243290000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.361014130000000, 0.238243290000000 ] mass: 132.905452 reduced_to: 2 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.972005210000000, 0.598360590000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.000000000000000, 0.527994790000000, 0.098360590000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.000000000000000, 0.472005210000000, 0.598360590000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 8 coordinates: [ 0.500000000000000, 0.027994790000000, 0.098360590000000 ] mass: 1.007940 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.914352970000000, 0.773112120000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.585647030000000, 0.273112120000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.414352970000000, 0.773112120000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.085647030000000, 0.273112120000000 ] mass: 15.999400 reduced_to: 10supercell: lattice: - [ 12.918503070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.103600090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.142683800000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.166666666666667, 0.638985870000000, 0.246081096666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.638985870000000, 0.246081096666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.833333333333333, 0.638985870000000, 0.246081096666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.166666666666667, 0.638985870000000, 0.579414430000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.638985870000000, 0.579414430000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.833333333333333, 0.638985870000000, 0.579414430000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.166666666666667, 0.638985870000000, 0.912747763333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.638985870000000, 0.912747763333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.833333333333333, 0.638985870000000, 0.912747763333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.000000000000000, 0.861014130000000, 0.079414430000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.333333333333333, 0.861014130000000, 0.079414430000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 12 coordinates: [ 0.666666666666667, 0.861014130000000, 0.079414430000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.861014130000000, 0.412747763333333 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 14 coordinates: [ 0.333333333333333, 0.861014130000000, 0.412747763333333 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 15 coordinates: [ 0.666666666666667, 0.861014130000000, 0.412747763333333 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 16 coordinates: [ 0.000000000000000, 0.861014130000000, 0.746081096666667 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 17 coordinates: [ 0.333333333333333, 0.861014130000000, 0.746081096666667 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 18 coordinates: [ 0.666666666666667, 0.861014130000000, 0.746081096666667 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.138985870000000, 0.246081096666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 20 coordinates: [ 0.333333333333333, 0.138985870000000, 0.246081096666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 21 coordinates: [ 0.666666666666667, 0.138985870000000, 0.246081096666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 22 coordinates: [ 0.000000000000000, 0.138985870000000, 0.579414430000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 23 coordinates: [ 0.333333333333333, 0.138985870000000, 0.579414430000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 24 coordinates: [ 0.666666666666667, 0.138985870000000, 0.579414430000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 25 coordinates: [ 0.000000000000000, 0.138985870000000, 0.912747763333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.333333333333333, 0.138985870000000, 0.912747763333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.666666666666667, 0.138985870000000, 0.912747763333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 28 coordinates: [ 0.166666666666667, 0.361014130000000, 0.079414430000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 29 coordinates: [ 0.500000000000000, 0.361014130000000, 0.079414430000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 30 coordinates: [ 0.833333333333333, 0.361014130000000, 0.079414430000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 31 coordinates: [ 0.166666666666667, 0.361014130000000, 0.412747763333333 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 32 coordinates: [ 0.500000000000000, 0.361014130000000, 0.412747763333333 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 33 coordinates: [ 0.833333333333333, 0.361014130000000, 0.412747763333333 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 34 coordinates: [ 0.166666666666667, 0.361014130000000, 0.746081096666667 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 35 coordinates: [ 0.500000000000000, 0.361014130000000, 0.746081096666667 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 36 coordinates: [ 0.833333333333333, 0.361014130000000, 0.746081096666667 ] mass: 132.905452 reduced_to: 10 - symbol: H # 37 coordinates: [ 0.166666666666667, 0.972005210000000, 0.199453530000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.500000000000000, 0.972005210000000, 0.199453530000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.833333333333333, 0.972005210000000, 0.199453530000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.166666666666667, 0.972005210000000, 0.532786863333333 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.500000000000000, 0.972005210000000, 0.532786863333333 ] mass: 1.007940 reduced_to: 37 - symbol: H # 42 coordinates: [ 0.833333333333333, 0.972005210000000, 0.532786863333333 ] mass: 1.007940 reduced_to: 37 - symbol: H # 43 coordinates: [ 0.166666666666667, 0.972005210000000, 0.866120196666667 ] mass: 1.007940 reduced_to: 37 - symbol: H # 44 coordinates: [ 0.500000000000000, 0.972005210000000, 0.866120196666667 ] mass: 1.007940 reduced_to: 37 - symbol: H # 45 coordinates: [ 0.833333333333333, 0.972005210000000, 0.866120196666667 ] mass: 1.007940 reduced_to: 37 - symbol: H # 46 coordinates: [ 0.000000000000000, 0.527994790000000, 0.032786863333333 ] mass: 1.007940 reduced_to: 46 - symbol: H # 47 coordinates: [ 0.333333333333333, 0.527994790000000, 0.032786863333333 ] mass: 1.007940 reduced_to: 46 - symbol: H # 48 coordinates: [ 0.666666666666667, 0.527994790000000, 0.032786863333333 ] mass: 1.007940 reduced_to: 46 - symbol: H # 49 coordinates: [ 0.000000000000000, 0.527994790000000, 0.366120196666667 ] mass: 1.007940 reduced_to: 46 - symbol: H # 50 coordinates: [ 0.333333333333333, 0.527994790000000, 0.366120196666667 ] mass: 1.007940 reduced_to: 46 - symbol: H # 51 coordinates: [ 0.666666666666667, 0.527994790000000, 0.366120196666667 ] mass: 1.007940 reduced_to: 46 - symbol: H # 52 coordinates: [ 0.000000000000000, 0.527994790000000, 0.699453530000000 ] mass: 1.007940 reduced_to: 46 - symbol: H # 53 coordinates: [ 0.333333333333333, 0.527994790000000, 0.699453530000000 ] mass: 1.007940 reduced_to: 46 - symbol: H # 54 coordinates: [ 0.666666666666667, 0.527994790000000, 0.699453530000000 ] mass: 1.007940 reduced_to: 46 - symbol: H # 55 coordinates: [ 0.000000000000000, 0.472005210000000, 0.199453530000000 ] mass: 1.007940 reduced_to: 37 - 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symbol: H # 65 coordinates: [ 0.500000000000000, 0.027994790000000, 0.032786863333333 ] mass: 1.007940 reduced_to: 46 - symbol: H # 66 coordinates: [ 0.833333333333333, 0.027994790000000, 0.032786863333333 ] mass: 1.007940 reduced_to: 46 - symbol: H # 67 coordinates: [ 0.166666666666667, 0.027994790000000, 0.366120196666667 ] mass: 1.007940 reduced_to: 46 - symbol: H # 68 coordinates: [ 0.500000000000000, 0.027994790000000, 0.366120196666667 ] mass: 1.007940 reduced_to: 46 - symbol: H # 69 coordinates: [ 0.833333333333333, 0.027994790000000, 0.366120196666667 ] mass: 1.007940 reduced_to: 46 - symbol: H # 70 coordinates: [ 0.166666666666667, 0.027994790000000, 0.699453530000000 ] mass: 1.007940 reduced_to: 46 - symbol: H # 71 coordinates: [ 0.500000000000000, 0.027994790000000, 0.699453530000000 ] mass: 1.007940 reduced_to: 46 - symbol: H # 72 coordinates: [ 0.833333333333333, 0.027994790000000, 0.699453530000000 ] mass: 1.007940 reduced_to: 46 - symbol: O # 73 coordinates: [ 0.166666666666667, 0.914352970000000, 0.257704040000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.914352970000000, 0.257704040000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.833333333333333, 0.914352970000000, 0.257704040000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.166666666666667, 0.914352970000000, 0.591037373333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.500000000000000, 0.914352970000000, 0.591037373333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.833333333333333, 0.914352970000000, 0.591037373333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.166666666666667, 0.914352970000000, 0.924370706666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.914352970000000, 0.924370706666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.833333333333333, 0.914352970000000, 0.924370706666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 82 coordinates: [ 0.000000000000000, 0.585647030000000, 0.091037373333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.333333333333333, 0.585647030000000, 0.091037373333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.666666666666667, 0.585647030000000, 0.091037373333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.585647030000000, 0.424370706666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 86 coordinates: [ 0.333333333333333, 0.585647030000000, 0.424370706666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 87 coordinates: [ 0.666666666666667, 0.585647030000000, 0.424370706666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 88 coordinates: [ 0.000000000000000, 0.585647030000000, 0.757704040000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 89 coordinates: [ 0.333333333333333, 0.585647030000000, 0.757704040000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 90 coordinates: [ 0.666666666666667, 0.585647030000000, 0.757704040000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.414352970000000, 0.257704040000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 92 coordinates: [ 0.333333333333333, 0.414352970000000, 0.257704040000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 93 coordinates: [ 0.666666666666667, 0.414352970000000, 0.257704040000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 94 coordinates: [ 0.000000000000000, 0.414352970000000, 0.591037373333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 95 coordinates: [ 0.333333333333333, 0.414352970000000, 0.591037373333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 96 coordinates: [ 0.666666666666667, 0.414352970000000, 0.591037373333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.414352970000000, 0.924370706666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 98 coordinates: [ 0.333333333333333, 0.414352970000000, 0.924370706666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 99 coordinates: [ 0.666666666666667, 0.414352970000000, 0.924370706666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 100 coordinates: [ 0.166666666666667, 0.085647030000000, 0.091037373333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 101 coordinates: [ 0.500000000000000, 0.085647030000000, 0.091037373333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 102 coordinates: [ 0.833333333333333, 0.085647030000000, 0.091037373333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 103 coordinates: [ 0.166666666666667, 0.085647030000000, 0.424370706666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.085647030000000, 0.424370706666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 105 coordinates: [ 0.833333333333333, 0.085647030000000, 0.424370706666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 106 coordinates: [ 0.166666666666667, 0.085647030000000, 0.757704040000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 107 coordinates: [ 0.500000000000000, 0.085647030000000, 0.757704040000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 108 coordinates: [ 0.833333333333333, 0.085647030000000, 0.757704040000000 ] mass: 15.999400 reduced_to: 82born_effective_charge:- # 1 (Cs) - [ 1.385459580000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.338089260000000, 0.052321170000000 ] - [ 0.000000000000000, 0.025314440000000, 1.330687920000000 ]- # 2 (Cs) - [ 1.385459580000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.338089260000000, -0.052321170000000 ] - [ -0.000000000000000, -0.025314440000000, 1.330687920000000 ]- # 3 (H) - [ 0.238316900000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.417916860000000, -0.323060080000000 ] - [ -0.000000000000000, -0.334551640000000, 0.660359540000000 ]- # 4 (H) - [ 0.238316900000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.417916860000000, 0.323060080000000 ] - [ 0.000000000000000, 0.334551640000000, 0.660359540000000 ]- # 5 (O) - [ -1.623776480000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.756006130000000, 0.045082560000000 ] - [ 0.000000000000000, 0.006160060000000, -1.991047450000000 ]- # 6 (O) - [ -1.623776480000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.756006130000000, -0.045082560000000 ] - [ -0.000000000000000, -0.006160060000000, -1.991047450000000 ]dielectric_constant: - [ 3.154971540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.123457720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.111842300000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0208813600000000, 0.0001068900000000, 0.0009248200000000 ] - [ 0.0034959300000000, 0.0001502800000000, 0.0012077400000000 ] - [ 0.0034602000000000, -0.0002320800000000, 0.0009880600000000 ] - [ -0.0012376800000000, 0.0000237600000000, -0.0016467700000000 ] - [ 0.0004659100000000, 0.0000593300000000, -0.0012389800000000 ] - [ 0.0004673600000000, -0.0000122000000000, -0.0020449300000000 ] - [ -0.0012336500000000, -0.0013818500000000, -0.0027081100000000 ] - [ 0.0004644800000000, -0.0013683600000000, -0.0031581900000000 ] - [ 0.0004652400000000, -0.0013955300000000, -0.0022672200000000 ] - 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