# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/29ac391a-664b-4a28-8e0c-cba26de20dc4/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 CaAlH5 / P2_12_12_1 (19) / materials id 654956](https://mdr.nims.go.jp/datasets/fe3d5aef-dc23-4db7-893a-6101ce2b14c9) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.193821460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.848983310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.930676200000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.296796280000000, 0.136068270000000, 0.838614040000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.796796280000000, 0.363931730000000, 0.161385960000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.703203720000000, 0.636068270000000, 0.661385960000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.203203720000000, 0.863931730000000, 0.338614040000000 ] mass: 40.078000 - symbol: Al # 5 coordinates: [ 0.811040520000000, 0.379770800000000, 0.415301890000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.688959480000000, 0.620229200000000, 0.915301890000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.188959480000000, 0.879770800000000, 0.084698110000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.311040520000000, 0.120229200000000, 0.584698110000000 ] mass: 26.981539 - symbol: H # 9 coordinates: [ 0.011613250000000, 0.125713610000000, 0.005754900000000 ] mass: 1.007940 - 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symbol: Al # 7 coordinates: [ 0.188959480000000, 0.879770800000000, 0.084698110000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.311040520000000, 0.120229200000000, 0.584698110000000 ] mass: 26.981539 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.011613250000000, 0.125713610000000, 0.005754900000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.140523070000000, 0.372618910000000, 0.326079620000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.508773500000000, 0.890325610000000, 0.992868630000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.321396060000000, 0.614780720000000, 0.167916500000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.169919320000000, 0.877655980000000, 0.676725560000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.178603940000000, 0.385219280000000, 0.667916500000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.008773500000000, 0.609674390000000, 0.007131370000000 ] mass: 1.007940 reduced_to: 15 - 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symbol: H # 25 coordinates: [ 0.511613250000000, 0.374286390000000, 0.994245100000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.859476930000000, 0.872618910000000, 0.173920380000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.991226500000000, 0.109674390000000, 0.492868630000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.821396060000000, 0.885219280000000, 0.832083500000000 ] mass: 1.007940 reduced_to: 28supercell: lattice: - [ 8.387642919999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.697966620000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.930676200000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.148398140000000, 0.068034135000000, 0.838614040000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.648398140000000, 0.068034135000000, 0.838614040000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.148398140000000, 0.568034135000000, 0.838614040000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.648398140000000, 0.568034135000000, 0.838614040000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.398398140000000, 0.181965865000000, 0.161385960000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.898398140000000, 0.181965865000000, 0.161385960000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.398398140000000, 0.681965865000000, 0.161385960000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.898398140000000, 0.681965865000000, 0.161385960000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.351601860000000, 0.318034135000000, 0.661385960000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.851601860000000, 0.318034135000000, 0.661385960000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.351601860000000, 0.818034135000000, 0.661385960000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.851601860000000, 0.818034135000000, 0.661385960000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.101601860000000, 0.431965865000000, 0.338614040000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.601601860000000, 0.431965865000000, 0.338614040000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.101601860000000, 0.931965865000000, 0.338614040000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.601601860000000, 0.931965865000000, 0.338614040000000 ] mass: 40.078000 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.405520260000000, 0.189885400000000, 0.415301890000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.905520260000000, 0.189885400000000, 0.415301890000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.405520260000000, 0.689885400000000, 0.415301890000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.905520260000000, 0.689885400000000, 0.415301890000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.344479740000000, 0.310114600000000, 0.915301890000000 ] mass: 26.981539 reduced_to: 21 - 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symbol: H # 94 coordinates: [ 0.679738465000000, 0.313690545000000, 0.826079620000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 95 coordinates: [ 0.179738465000000, 0.813690545000000, 0.826079620000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 96 coordinates: [ 0.679738465000000, 0.813690545000000, 0.826079620000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 97 coordinates: [ 0.255806625000000, 0.187143195000000, 0.994245100000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 98 coordinates: [ 0.755806625000000, 0.187143195000000, 0.994245100000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 99 coordinates: [ 0.255806625000000, 0.687143195000000, 0.994245100000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 100 coordinates: [ 0.755806625000000, 0.687143195000000, 0.994245100000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 101 coordinates: [ 0.429738465000000, 0.436309455000000, 0.173920380000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 102 coordinates: [ 0.929738465000000, 0.436309455000000, 0.173920380000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 103 coordinates: [ 0.429738465000000, 0.936309455000000, 0.173920380000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 104 coordinates: [ 0.929738465000000, 0.936309455000000, 0.173920380000000 ] mass: 1.007940 reduced_to: 101 - symbol: H # 105 coordinates: [ 0.495613250000000, 0.054837195000000, 0.492868630000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 106 coordinates: [ 0.995613250000000, 0.054837195000000, 0.492868630000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 107 coordinates: [ 0.495613250000000, 0.554837195000000, 0.492868630000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 108 coordinates: [ 0.995613250000000, 0.554837195000000, 0.492868630000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 109 coordinates: [ 0.410698030000000, 0.442609640000000, 0.832083500000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 110 coordinates: [ 0.910698030000000, 0.442609640000000, 0.832083500000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 111 coordinates: [ 0.410698030000000, 0.942609640000000, 0.832083500000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 112 coordinates: [ 0.910698030000000, 0.942609640000000, 0.832083500000000 ] mass: 1.007940 reduced_to: 109born_effective_charge:- # 1 (Ca) - [ 2.298742640000000, 0.083225650000000, 0.071688820000000 ] - [ 0.042339190000000, 2.440347820000000, -0.054403530000000 ] - [ 0.011363490000000, -0.055033460000000, 2.506670100000000 ]- # 2 (Ca) - [ 2.298742640000000, -0.083225650000000, -0.071688820000000 ] - [ -0.042339190000000, 2.440347820000000, -0.054403530000000 ] - [ -0.011363490000000, -0.055033460000000, 2.506670100000000 ]- # 3 (Ca) - [ 2.298742640000000, -0.083225650000000, 0.071688820000000 ] - [ -0.042339190000000, 2.440347820000000, 0.054403530000000 ] - [ 0.011363490000000, 0.055033460000000, 2.506670100000000 ]- # 4 (Ca) - [ 2.298742640000000, 0.083225650000000, -0.071688820000000 ] - [ 0.042339190000000, 2.440347820000000, 0.054403530000000 ] - [ -0.011363490000000, 0.055033460000000, 2.506670100000000 ]- # 5 (Al) - [ 2.129486940000000, -0.279494420000000, -0.058458460000000 ] - [ 0.018201030000000, 2.104000930000000, -0.125041350000000 ] - [ -0.144569420000000, -0.139987030000000, 2.259018620000000 ]- # 6 (Al) - [ 2.129486940000000, -0.279494420000000, 0.058458460000000 ] - [ 0.018201030000000, 2.104000930000000, 0.125041350000000 ] - [ 0.144569420000000, 0.139987030000000, 2.259018620000000 ]- # 7 (Al) - [ 2.129486940000000, 0.279494420000000, -0.058458460000000 ] - [ -0.018201030000000, 2.104000930000000, 0.125041350000000 ] - [ -0.144569420000000, 0.139987030000000, 2.259018620000000 ]- # 8 (Al) - [ 2.129486940000000, 0.279494420000000, 0.058458460000000 ] - [ -0.018201030000000, 2.104000930000000, -0.125041350000000 ] - [ 0.144569420000000, -0.139987030000000, 2.259018620000000 ]- # 9 (H) - [ -0.714331700000000, 0.113956420000000, 0.100929260000000 ] - [ 0.156135720000000, -0.894347830000000, 0.022006550000000 ] - [ 0.168053510000000, -0.009078910000000, -1.024728720000000 ]- # 10 (H) - [ -0.866409650000000, 0.028757560000000, 0.000121750000000 ] - [ -0.002049960000000, -1.058901980000000, 0.004434270000000 ] - [ 0.055425800000000, -0.005083550000000, -0.917098310000000 ]- # 11 (H) - [ -0.909699590000000, 0.259535730000000, 0.319575140000000 ] - [ 0.254958920000000, -0.764561380000000, -0.077097760000000 ] - [ 0.276707020000000, -0.100695290000000, -1.013483200000000 ]- # 12 (H) - [ -0.974617520000000, 0.073931470000000, -0.031413850000000 ] - [ 0.140845390000000, -0.906986430000000, 0.059283360000000 ] - [ -0.008452050000000, 0.048803700000000, -0.938100620000000 ]- # 13 (H) - [ -0.963171120000000, -0.095842690000000, -0.009110810000000 ] - [ -0.153965880000000, -0.919551120000000, 0.075164100000000 ] - [ -0.002170920000000, 0.052522080000000, -0.872277870000000 ]- # 14 (H) - [ -0.974617520000000, 0.073931470000000, 0.031413850000000 ] - [ 0.140845390000000, -0.906986430000000, -0.059283360000000 ] - [ 0.008452050000000, -0.048803700000000, -0.938100620000000 ]- # 15 (H) - [ -0.909699590000000, -0.259535730000000, -0.319575140000000 ] - [ -0.254958920000000, -0.764561380000000, -0.077097760000000 ] - [ -0.276707020000000, -0.100695290000000, -1.013483200000000 ]- # 16 (H) - [ -0.974617520000000, -0.073931470000000, -0.031413850000000 ] - [ -0.140845390000000, -0.906986430000000, -0.059283360000000 ] - [ -0.008452050000000, -0.048803700000000, -0.938100620000000 ]- # 17 (H) - [ -0.866409650000000, -0.028757560000000, -0.000121750000000 ] - [ 0.002049960000000, -1.058901980000000, 0.004434270000000 ] - [ -0.055425800000000, -0.005083550000000, -0.917098310000000 ]- # 18 (H) - [ -0.714331700000000, 0.113956420000000, -0.100929260000000 ] - [ 0.156135720000000, -0.894347830000000, -0.022006550000000 ] - [ -0.168053510000000, 0.009078910000000, -1.024728720000000 ]- # 19 (H) - [ -0.909699590000000, -0.259535730000000, 0.319575140000000 ] - [ -0.254958920000000, -0.764561380000000, 0.077097760000000 ] - [ 0.276707020000000, 0.100695290000000, -1.013483200000000 ]- # 20 (H) - [ -0.714331700000000, -0.113956420000000, 0.100929260000000 ] - [ -0.156135720000000, -0.894347830000000, -0.022006550000000 ] - [ 0.168053510000000, 0.009078910000000, -1.024728720000000 ]- # 21 (H) - [ -0.963171120000000, 0.095842690000000, -0.009110810000000 ] - [ 0.153965880000000, -0.919551120000000, -0.075164100000000 ] - [ -0.002170920000000, -0.052522080000000, -0.872277870000000 ]- # 22 (H) - [ -0.963171120000000, 0.095842690000000, 0.009110810000000 ] - [ 0.153965880000000, -0.919551120000000, 0.075164100000000 ] - [ 0.002170920000000, 0.052522080000000, -0.872277870000000 ]- # 23 (H) - [ -0.963171120000000, -0.095842690000000, 0.009110810000000 ] - [ -0.153965880000000, -0.919551120000000, -0.075164100000000 ] - [ 0.002170920000000, -0.052522080000000, -0.872277870000000 ]- # 24 (H) - [ -0.866409650000000, 0.028757560000000, -0.000121750000000 ] - [ -0.002049960000000, -1.058901980000000, -0.004434270000000 ] - [ -0.055425800000000, 0.005083550000000, -0.917098310000000 ]- # 25 (H) - [ -0.714331700000000, -0.113956420000000, -0.100929260000000 ] - [ -0.156135720000000, -0.894347830000000, 0.022006550000000 ] - [ -0.168053510000000, -0.009078910000000, -1.024728720000000 ]- # 26 (H) - [ -0.866409650000000, -0.028757560000000, 0.000121750000000 ] - [ 0.002049960000000, -1.058901980000000, -0.004434270000000 ] - [ 0.055425800000000, 0.005083550000000, -0.917098310000000 ]- # 27 (H) - [ -0.909699590000000, 0.259535730000000, -0.319575140000000 ] - [ 0.254958920000000, -0.764561380000000, 0.077097760000000 ] - [ -0.276707020000000, 0.100695290000000, -1.013483200000000 ]- # 28 (H) - [ -0.974617520000000, -0.073931470000000, 0.031413850000000 ] - [ -0.140845390000000, -0.906986430000000, 0.059283360000000 ] - [ 0.008452050000000, 0.048803700000000, -0.938100620000000 ]dielectric_constant: - [ 5.564615340000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.593918720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.650947640000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0431192900000000, -0.0014428700000000, 0.0008094700000000 ] - 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