# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/daadc0f3-1465-436a-b720-bae2c15337fa/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 CsInI4 / P2_1/c (14) / materials id 607987](https://mdr.nims.go.jp/datasets/da0dd77a-0b8b-492d-9795-e2bd75e1fb36) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.266433409999999, 0.000000000000000, -0.015354670000000 ] # a - [ 0.000000000000000, 18.408563959999999, 0.000000000000000 ] # b - [ -2.366569990000000, 0.000000000000000, 8.188285300000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.816673200000000, 0.130470530000000, 0.706732860000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.816673200000000, 0.369529470000000, 0.206732860000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.183326800000000, 0.630470530000000, 0.793267140000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.183326800000000, 0.869529470000000, 0.293267140000000 ] mass: 132.905452 - symbol: In # 5 coordinates: [ 0.190985070000000, 0.127467850000000, 0.295808740000000 ] mass: 114.818000 - symbol: In # 6 coordinates: [ 0.809014930000000, 0.627467850000000, 0.204191260000000 ] mass: 114.818000 - symbol: In # 7 coordinates: [ 0.190985070000000, 0.372532150000000, 0.795808740000000 ] mass: 114.818000 - symbol: In # 8 coordinates: [ 0.809014930000000, 0.872532150000000, 0.704191260000000 ] mass: 114.818000 - symbol: I # 9 coordinates: [ 0.629884150000000, 0.742033070000000, 0.638496840000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.722641670000000, 0.952084720000000, 0.421169410000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.370115850000000, 0.257966930000000, 0.361503160000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.277358330000000, 0.452084720000000, 0.078830590000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.805342030000000, 0.344263990000000, 0.702013290000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.805342030000000, 0.155736010000000, 0.202013290000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.722641670000000, 0.547915280000000, 0.921169410000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.629884150000000, 0.757966930000000, 0.138496840000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.370115850000000, 0.242033070000000, 0.861503160000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.277358330000000, 0.047915280000000, 0.578830590000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.720322610000000, 0.546173960000000, 0.439671750000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.279677390000000, 0.046173960000000, 0.060328250000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.194657970000000, 0.655736010000000, 0.297986710000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.194657970000000, 0.844263990000000, 0.797986710000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.279677390000000, 0.453826040000000, 0.560328250000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.720322610000000, 0.953826040000000, 0.939671750000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.137703195169151, 0.000000000000000, 0.039798839106696 ] # a* - [ 0.000000000000000, 0.054322542604241, 0.000000000000000 ] # b* - [ 0.000258220987948, 0.000000000000000, 0.122200321725584 ] # c*unit_cell: lattice: - [ 7.266433410000000, 0.000000000000000, -0.015354670000000 ] # a - [ 0.000000000000000, 18.408563959999999, 0.000000000000000 ] # b - [ -2.366569990000000, 0.000000000000000, 8.188285300000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.816673200000000, 0.130470530000000, 0.706732860000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.816673200000000, 0.369529470000000, 0.206732860000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.183326800000000, 0.630470530000000, 0.793267140000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.183326800000000, 0.869529470000000, 0.293267140000000 ] mass: 132.905452 reduced_to: 4 - symbol: In # 5 coordinates: [ 0.190985070000000, 0.127467850000000, 0.295808740000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.809014930000000, 0.627467850000000, 0.204191260000000 ] mass: 114.818000 reduced_to: 6 - symbol: In # 7 coordinates: [ 0.190985070000000, 0.372532150000000, 0.795808740000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 8 coordinates: [ 0.809014930000000, 0.872532150000000, 0.704191260000000 ] mass: 114.818000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.629884150000000, 0.742033070000000, 0.638496840000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.722641670000000, 0.952084720000000, 0.421169410000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.370115850000000, 0.257966930000000, 0.361503160000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.277358330000000, 0.452084720000000, 0.078830590000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.805342030000000, 0.344263990000000, 0.702013290000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.805342030000000, 0.155736010000000, 0.202013290000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.722641670000000, 0.547915280000000, 0.921169410000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.629884150000000, 0.757966930000000, 0.138496840000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.370115850000000, 0.242033070000000, 0.861503160000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.277358330000000, 0.047915280000000, 0.578830590000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.720322610000000, 0.546173960000000, 0.439671750000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.279677390000000, 0.046173960000000, 0.060328250000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.194657970000000, 0.655736010000000, 0.297986710000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.194657970000000, 0.844263990000000, 0.797986710000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.279677390000000, 0.453826040000000, 0.560328250000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.720322610000000, 0.953826040000000, 0.939671750000000 ] mass: 126.904470 reduced_to: 24supercell: lattice: - [ 21.799300230000000, 0.000000000000000, -0.046064010000000 ] # a - [ 0.000000000000000, 18.408563959999999, 0.000000000000000 ] # b - [ -4.733139980000000, 0.000000000000000, 16.376570600000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.272224400000000, 0.130470530000000, 0.353366430000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.605557733333333, 0.130470530000000, 0.353366430000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.938891066666667, 0.130470530000000, 0.353366430000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.272224400000000, 0.130470530000000, 0.853366430000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.605557733333333, 0.130470530000000, 0.853366430000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.938891066666667, 0.130470530000000, 0.853366430000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.272224400000000, 0.369529470000000, 0.103366430000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.605557733333333, 0.369529470000000, 0.103366430000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.938891066666667, 0.369529470000000, 0.103366430000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 10 coordinates: [ 0.272224400000000, 0.369529470000000, 0.603366430000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 11 coordinates: [ 0.605557733333333, 0.369529470000000, 0.603366430000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 12 coordinates: [ 0.938891066666667, 0.369529470000000, 0.603366430000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 13 coordinates: [ 0.061108933333333, 0.630470530000000, 0.396633570000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.394442266666667, 0.630470530000000, 0.396633570000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.727775600000000, 0.630470530000000, 0.396633570000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.061108933333333, 0.630470530000000, 0.896633570000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.394442266666667, 0.630470530000000, 0.896633570000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 18 coordinates: [ 0.727775600000000, 0.630470530000000, 0.896633570000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 19 coordinates: [ 0.061108933333333, 0.869529470000000, 0.146633570000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.394442266666667, 0.869529470000000, 0.146633570000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 21 coordinates: [ 0.727775600000000, 0.869529470000000, 0.146633570000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 22 coordinates: [ 0.061108933333333, 0.869529470000000, 0.646633570000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 23 coordinates: [ 0.394442266666667, 0.869529470000000, 0.646633570000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 24 coordinates: [ 0.727775600000000, 0.869529470000000, 0.646633570000000 ] mass: 132.905452 reduced_to: 19 - symbol: In # 25 coordinates: [ 0.063661690000000, 0.127467850000000, 0.147904370000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 26 coordinates: [ 0.396995023333333, 0.127467850000000, 0.147904370000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 27 coordinates: [ 0.730328356666667, 0.127467850000000, 0.147904370000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 28 coordinates: [ 0.063661690000000, 0.127467850000000, 0.647904370000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 29 coordinates: [ 0.396995023333333, 0.127467850000000, 0.647904370000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 30 coordinates: [ 0.730328356666667, 0.127467850000000, 0.647904370000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 31 coordinates: [ 0.269671643333333, 0.627467850000000, 0.102095630000000 ] mass: 114.818000 reduced_to: 31 - symbol: In # 32 coordinates: [ 0.603004976666667, 0.627467850000000, 0.102095630000000 ] mass: 114.818000 reduced_to: 31 - symbol: In # 33 coordinates: [ 0.936338310000000, 0.627467850000000, 0.102095630000000 ] mass: 114.818000 reduced_to: 31 - symbol: In # 34 coordinates: [ 0.269671643333333, 0.627467850000000, 0.602095630000000 ] mass: 114.818000 reduced_to: 31 - symbol: In # 35 coordinates: [ 0.603004976666667, 0.627467850000000, 0.602095630000000 ] mass: 114.818000 reduced_to: 31 - symbol: In # 36 coordinates: [ 0.936338310000000, 0.627467850000000, 0.602095630000000 ] mass: 114.818000 reduced_to: 31 - symbol: In # 37 coordinates: [ 0.063661690000000, 0.372532150000000, 0.397904370000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 38 coordinates: [ 0.396995023333333, 0.372532150000000, 0.397904370000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 39 coordinates: [ 0.730328356666667, 0.372532150000000, 0.397904370000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 40 coordinates: [ 0.063661690000000, 0.372532150000000, 0.897904370000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 41 coordinates: [ 0.396995023333333, 0.372532150000000, 0.897904370000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 42 coordinates: [ 0.730328356666667, 0.372532150000000, 0.897904370000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 43 coordinates: [ 0.269671643333333, 0.872532150000000, 0.352095630000000 ] mass: 114.818000 reduced_to: 43 - symbol: In # 44 coordinates: [ 0.603004976666667, 0.872532150000000, 0.352095630000000 ] mass: 114.818000 reduced_to: 43 - symbol: In # 45 coordinates: [ 0.936338310000000, 0.872532150000000, 0.352095630000000 ] mass: 114.818000 reduced_to: 43 - symbol: In # 46 coordinates: [ 0.269671643333333, 0.872532150000000, 0.852095630000000 ] mass: 114.818000 reduced_to: 43 - symbol: In # 47 coordinates: [ 0.603004976666667, 0.872532150000000, 0.852095630000000 ] mass: 114.818000 reduced_to: 43 - 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