# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/14078dfd-ee3e-4e0b-bf37-d0b7dbd019ce/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 Ga3Pb5F19 / I4cm (108) / materials id 556117](https://mdr.nims.go.jp/datasets/a13de775-aeb9-45df-904b-0a2879fe0b3d) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I4cm" number: 108 Hall_symbol: "I 4 -2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -7.109197605000000, 7.109197605000000, 3.864190855000000 ] # a - [ 7.109197605000000, -7.109197605000000, 3.864190855000000 ] # b - [ 7.109197605000000, 7.109197605000000, -3.864190855000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.685405530000000, 0.685405530000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.627926140000000, 0.808120660000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.185405530000000, 0.185405530000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.308120660000000, 0.127926140000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 5 coordinates: [ 0.808120660000000, 0.308120660000000, 0.180194520000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.127926140000000, 0.627926140000000, 0.819805480000000 ] mass: 69.723000 - symbol: Pb # 7 coordinates: [ 0.596552760000000, 0.299113040000000, 0.850889820000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.448223220000000, 0.745662940000000, 0.149110180000000 ] mass: 207.200000 - symbol: Pb # 9 coordinates: [ 0.948223220000000, 0.799113040000000, 0.702560280000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.116227670000000, 0.616227670000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.745662940000000, 0.596552760000000, 0.297439720000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.245662940000000, 0.948223220000000, 0.149110180000000 ] mass: 207.200000 - symbol: Pb # 13 coordinates: [ 0.799113040000000, 0.096552760000000, 0.850889820000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.096552760000000, 0.245662940000000, 0.297439720000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.616227670000000, 0.116227670000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.299113040000000, 0.448223220000000, 0.702560280000000 ] mass: 207.200000 - symbol: F # 17 coordinates: [ 0.889130290000000, 0.626813810000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.310100790000000, 0.303035050000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.792138930000000, 0.292138930000000, 0.351831740000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.940307190000000, 0.440307190000000, 0.648168260000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.430389720000000, 0.564927610000000, 0.352748290000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.817266610000000, 0.068202420000000, 0.628901850000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.292138930000000, 0.940307190000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.439300570000000, 0.188364760000000, 0.371098150000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.931008540000000, 0.931008540000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.728785510000000, 0.794745400000000, 0.175050430000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.577641430000000, 0.712179320000000, 0.647251710000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.126813810000000, 0.389130290000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.688364760000000, 0.939300570000000, 0.371098150000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.564927610000000, 0.212179320000000, 0.134537890000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.619694970000000, 0.553735080000000, 0.824949570000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.930389720000000, 0.577641430000000, 0.865462110000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.053735080000000, 0.119694970000000, 0.824949570000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.712179320000000, 0.064927610000000, 0.134537890000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.068202420000000, 0.439300570000000, 0.250935810000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.794745400000000, 0.619694970000000, 0.065959890000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.810100790000000, 0.310100790000000, 0.007065740000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.803035050000000, 0.810100790000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.553735080000000, 0.728785510000000, 0.934040110000000 ] mass: 18.998403 - symbol: F # 40 coordinates: [ 0.568202420000000, 0.317266610000000, 0.628901850000000 ] mass: 18.998403 - symbol: F # 41 coordinates: [ 0.212179320000000, 0.077641430000000, 0.647251710000000 ] mass: 18.998403 - symbol: F # 42 coordinates: [ 0.431008540000000, 0.431008540000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 43 coordinates: [ 0.440307190000000, 0.792138930000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 44 coordinates: [ 0.303035050000000, 0.803035050000000, 0.992934260000000 ] mass: 18.998403 - symbol: F # 45 coordinates: [ 0.389130290000000, 0.889130290000000, 0.262316480000000 ] mass: 18.998403 - symbol: F # 46 coordinates: [ 0.077641430000000, 0.430389720000000, 0.865462110000000 ] mass: 18.998403 - symbol: F # 47 coordinates: [ 0.119694970000000, 0.294745400000000, 0.065959890000000 ] mass: 18.998403 - symbol: F # 48 coordinates: [ 0.294745400000000, 0.228785510000000, 0.175050430000000 ] mass: 18.998403 - symbol: F # 49 coordinates: [ 0.228785510000000, 0.053735080000000, 0.934040110000000 ] mass: 18.998403 - symbol: F # 50 coordinates: [ 0.188364760000000, 0.817266610000000, 0.749064190000000 ] mass: 18.998403 - symbol: F # 51 coordinates: [ 0.626813810000000, 0.126813810000000, 0.737683520000000 ] mass: 18.998403 - symbol: F # 52 coordinates: [ 0.317266610000000, 0.688364760000000, 0.749064190000000 ] mass: 18.998403 - symbol: F # 53 coordinates: [ 0.064927610000000, 0.930389720000000, 0.352748290000000 ] mass: 18.998403 - symbol: F # 54 coordinates: [ 0.939300570000000, 0.568202420000000, 0.250935810000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.070331425257942, 0.129393194788253 ] # a* - [ 0.070331425257942, 0.000000000000000, 0.129393194788253 ] # b* - [ 0.070331425257942, 0.070331425257942, 0.000000000000000 ] # c*unit_cell: lattice: - [ 14.218395210000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.218395210000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.728381710000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.185405530000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.840097260000000, 0.659902740000000, 0.968023400000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.685405530000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.159902740000000, 0.340097260000000, 0.968023400000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.840097260000000, 0.340097260000000, 0.468023400000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.159902740000000, 0.659902740000000, 0.468023400000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.685405530000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 8 coordinates: [ 0.340097260000000, 0.159902740000000, 0.468023400000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.185405530000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 10 coordinates: [ 0.659902740000000, 0.840097260000000, 0.468023400000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 11 coordinates: [ 0.340097260000000, 0.840097260000000, 0.968023400000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 12 coordinates: [ 0.659902740000000, 0.159902740000000, 0.968023400000000 ] mass: 69.723000 reduced_to: 6 - symbol: Pb # 13 coordinates: [ 0.276725050000000, 0.574164770000000, 0.022387990000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.723274950000000, 0.425835230000000, 0.022387990000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.276725050000000, 0.425835230000000, 0.522387990000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.616227670000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.074164770000000, 0.223274950000000, 0.522387990000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.925835230000000, 0.223274950000000, 0.022387990000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.074164770000000, 0.776725050000000, 0.022387990000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.723274950000000, 0.574164770000000, 0.522387990000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.116227670000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.925835230000000, 0.776725050000000, 0.522387990000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.776725050000000, 0.074164770000000, 0.522387990000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 24 coordinates: [ 0.223274950000000, 0.925835230000000, 0.522387990000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 25 coordinates: [ 0.776725050000000, 0.925835230000000, 0.022387990000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.116227670000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 27 coordinates: [ 0.574164770000000, 0.723274950000000, 0.022387990000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 28 coordinates: [ 0.425835230000000, 0.723274950000000, 0.522387990000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 29 coordinates: [ 0.574164770000000, 0.276725050000000, 0.522387990000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 30 coordinates: [ 0.223274950000000, 0.074164770000000, 0.022387990000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.616227670000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 32 coordinates: [ 0.425835230000000, 0.276725050000000, 0.022387990000000 ] mass: 207.200000 reduced_to: 22 - symbol: F # 33 coordinates: [ 0.118841760000000, 0.381158240000000, 0.507972050000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.246467130000000, 0.253532870000000, 0.056567920000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.925915870000000, 0.425915870000000, 0.366223060000000 ] mass: 18.998403 reduced_to: 35 - 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symbol: F # 63 coordinates: [ 0.620505160000000, 0.445454730000000, 0.674240240000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 64 coordinates: [ 0.054545270000000, 0.120505160000000, 0.174240240000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 65 coordinates: [ 0.379494840000000, 0.554545270000000, 0.674240240000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.188983020000000, 0.560081170000000, 0.628283590000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 67 coordinates: [ 0.118841760000000, 0.618841760000000, 0.007972050000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.060081170000000, 0.688983020000000, 0.628283590000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 69 coordinates: [ 0.109105200000000, 0.243643090000000, 0.821284520000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.939918830000000, 0.311016980000000, 0.628283590000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 71 coordinates: [ 0.618841760000000, 0.881158240000000, 0.007972050000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 72 coordinates: [ 0.746467130000000, 0.753532870000000, 0.556567920000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 73 coordinates: [ 0.425915870000000, 0.925915870000000, 0.866223060000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 74 coordinates: [ 0.574084130000000, 0.074084130000000, 0.866223060000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 75 coordinates: [ 0.243643090000000, 0.109105200000000, 0.321284520000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 76 coordinates: [ 0.439918830000000, 0.188983020000000, 0.628283590000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 77 coordinates: [ 0.574084130000000, 0.925915870000000, 0.366223060000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 78 coordinates: [ 0.560081170000000, 0.811016980000000, 0.628283590000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 79 coordinates: [ 0.000000000000000, 0.000000000000000, 0.931008540000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 80 coordinates: [ 0.120505160000000, 0.054545270000000, 0.674240240000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 81 coordinates: [ 0.390894800000000, 0.256356910000000, 0.321284520000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 82 coordinates: [ 0.381158240000000, 0.118841760000000, 0.007972050000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 83 coordinates: [ 0.311016980000000, 0.060081170000000, 0.628283590000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 84 coordinates: [ 0.390894800000000, 0.743643090000000, 0.821284520000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 85 coordinates: [ 0.879494840000000, 0.945454730000000, 0.674240240000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 86 coordinates: [ 0.756356910000000, 0.109105200000000, 0.821284520000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 87 coordinates: [ 0.445454730000000, 0.379494840000000, 0.674240240000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 88 coordinates: [ 0.243643090000000, 0.890894800000000, 0.821284520000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 89 coordinates: [ 0.311016980000000, 0.939918830000000, 0.128283590000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 90 coordinates: [ 0.445454730000000, 0.620505160000000, 0.174240240000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 91 coordinates: [ 0.253532870000000, 0.753532870000000, 0.056567920000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 92 coordinates: [ 0.253532870000000, 0.246467130000000, 0.556567920000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 93 coordinates: [ 0.554545270000000, 0.379494840000000, 0.174240240000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 94 coordinates: [ 0.688983020000000, 0.939918830000000, 0.628283590000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 95 coordinates: [ 0.756356910000000, 0.890894800000000, 0.321284520000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 96 coordinates: [ 0.000000000000000, 0.000000000000000, 0.431008540000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 97 coordinates: [ 0.425915870000000, 0.074084130000000, 0.366223060000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 98 coordinates: [ 0.746467130000000, 0.246467130000000, 0.056567920000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 99 coordinates: [ 0.381158240000000, 0.881158240000000, 0.507972050000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 100 coordinates: [ 0.609105200000000, 0.256356910000000, 0.821284520000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 101 coordinates: [ 0.120505160000000, 0.945454730000000, 0.174240240000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 102 coordinates: [ 0.554545270000000, 0.620505160000000, 0.674240240000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 103 coordinates: [ 0.879494840000000, 0.054545270000000, 0.174240240000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 104 coordinates: [ 0.688983020000000, 0.060081170000000, 0.128283590000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 105 coordinates: [ 0.618841760000000, 0.118841760000000, 0.507972050000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 106 coordinates: [ 0.560081170000000, 0.188983020000000, 0.128283590000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 107 coordinates: [ 0.609105200000000, 0.743643090000000, 0.321284520000000 ] mass: 18.998403 reduced_to: 69 - 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