# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7180eb90-4613-4eaa-846c-311e34b19233/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 Ca5(SiN3)2 / C2/c (15) / materials id 571333](https://mdr.nims.go.jp/datasets/c5ec2068-c621-461a-b38c-015ad09c214a) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.872175245000000, -3.000641990000000, -0.008220930000000 ] # a - [ 4.872175245000000, 3.000641990000000, -0.008220930000000 ] # b - [ -2.247118600000000, 0.000000000000000, 12.430176579999999 ] # c points: - symbol: Ca # 1 coordinates: [ 0.195619260000000, 0.675788260000000, 0.000885670000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.620726960000000, 0.379273040000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.757749050000000, 0.934856130000000, 0.783262620000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.379273040000000, 0.620726960000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.324211740000000, 0.804380740000000, 0.499114330000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.675788260000000, 0.195619260000000, 0.500885670000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.934856130000000, 0.757749050000000, 0.283262620000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.804380740000000, 0.324211740000000, 0.999114330000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.242250950000000, 0.065143870000000, 0.216737380000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.065143870000000, 0.242250950000000, 0.716737380000000 ] mass: 40.078000 - symbol: Si # 11 coordinates: [ 0.647913580000000, 0.905888740000000, 0.076173030000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.905888740000000, 0.647913580000000, 0.576173030000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.094111260000000, 0.352086420000000, 0.423826970000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.352086420000000, 0.094111260000000, 0.923826970000000 ] mass: 28.085500 - symbol: N # 15 coordinates: [ 0.309532240000000, 0.390133080000000, 0.351805970000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.984911950000000, 0.901571950000000, 0.627761010000000 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.209185290000000, 0.344017470000000, 0.563449600000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.901571950000000, 0.984911950000000, 0.127761010000000 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.690467760000000, 0.609866920000000, 0.648194030000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.790814710000000, 0.655982530000000, 0.436550400000000 ] mass: 14.006700 - symbol: N # 21 coordinates: [ 0.098428050000000, 0.015088050000000, 0.872238990000000 ] mass: 14.006700 - symbol: N # 22 coordinates: [ 0.390133080000000, 0.309532240000000, 0.851805970000000 ] mass: 14.006700 - symbol: N # 23 coordinates: [ 0.655982530000000, 0.790814710000000, 0.936550400000000 ] mass: 14.006700 - symbol: N # 24 coordinates: [ 0.015088050000000, 0.098428050000000, 0.372238990000000 ] mass: 14.006700 - symbol: N # 25 coordinates: [ 0.344017470000000, 0.209185290000000, 0.063449600000000 ] mass: 14.006700 - symbol: N # 26 coordinates: [ 0.609866920000000, 0.690467760000000, 0.148194030000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.102654879567773, -0.166631008186351, 0.018557877096345 ] # a* - [ 0.102654879567773, 0.166631008186351, 0.018557877096345 ] # b* - [ 0.000135785453031, 0.000000000000000, 0.080473927267179 ] # c*unit_cell: lattice: - [ 9.744350490000000, 0.000000000000000, -0.016441860000000 ] # a - [ 0.000000000000000, 6.001283980000000, 0.000000000000000 ] # b - [ -2.247118600000000, 0.000000000000000, 12.430176579999999 ] # c points: - symbol: Ca # 1 coordinates: [ 0.435703760000000, 0.240084500000000, 0.000885670000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.879273040000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.846302590000000, 0.088553540000000, 0.783262620000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.120726960000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.564296240000000, 0.240084500000000, 0.499114330000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.435703760000000, 0.759915500000000, 0.500885670000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.846302590000000, 0.911446460000000, 0.283262620000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.564296240000000, 0.759915500000000, 0.999114330000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.153697410000000, 0.911446460000000, 0.216737380000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.153697410000000, 0.088553540000000, 0.716737380000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.935703760000000, 0.740084500000000, 0.000885670000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 12 coordinates: [ 0.000000000000000, 0.379273040000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 13 coordinates: [ 0.346302590000000, 0.588553540000000, 0.783262620000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 14 coordinates: [ 0.000000000000000, 0.620726960000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 15 coordinates: [ 0.064296240000000, 0.740084500000000, 0.499114330000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 16 coordinates: [ 0.935703760000000, 0.259915500000000, 0.500885670000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 17 coordinates: [ 0.346302590000000, 0.411446460000000, 0.283262620000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 18 coordinates: [ 0.064296240000000, 0.259915500000000, 0.999114330000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 19 coordinates: [ 0.653697410000000, 0.411446460000000, 0.216737380000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 20 coordinates: [ 0.653697410000000, 0.588553540000000, 0.716737380000000 ] mass: 40.078000 reduced_to: 10 - symbol: Si # 21 coordinates: [ 0.776901160000000, 0.128987580000000, 0.076173030000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.776901160000000, 0.871012420000000, 0.576173030000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.223098840000000, 0.128987580000000, 0.423826970000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.223098840000000, 0.871012420000000, 0.923826970000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.276901160000000, 0.628987580000000, 0.076173030000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 26 coordinates: [ 0.276901160000000, 0.371012420000000, 0.576173030000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 27 coordinates: [ 0.723098840000000, 0.628987580000000, 0.423826970000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 28 coordinates: [ 0.723098840000000, 0.371012420000000, 0.923826970000000 ] mass: 28.085500 reduced_to: 24 - symbol: N # 29 coordinates: [ 0.349832660000000, 0.040300420000000, 0.351805970000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.943241950000000, 0.958330000000000, 0.627761010000000 ] mass: 14.006700 reduced_to: 30 - symbol: N # 31 coordinates: [ 0.276601380000000, 0.067416090000000, 0.563449600000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.943241950000000, 0.041670000000000, 0.127761010000000 ] mass: 14.006700 reduced_to: 32 - symbol: N # 33 coordinates: [ 0.650167340000000, 0.959699580000000, 0.648194030000000 ] mass: 14.006700 reduced_to: 33 - 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symbol: N # 52 coordinates: [ 0.150167340000000, 0.540300420000000, 0.148194030000000 ] mass: 14.006700 reduced_to: 40supercell: lattice: - [ 9.744350490000000, 0.000000000000000, -0.016441860000000 ] # a - [ 0.000000000000000, 12.002567960000000, 0.000000000000000 ] # b - [ -2.247118600000000, 0.000000000000000, 12.430176579999999 ] # c points: - symbol: Ca # 1 coordinates: [ 0.435703760000000, 0.120042250000000, 0.000885670000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.435703760000000, 0.620042250000000, 0.000885670000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.439636520000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.939636520000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 5 coordinates: [ 0.846302590000000, 0.044276770000000, 0.783262620000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.846302590000000, 0.544276770000000, 0.783262620000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.500000000000000, 0.060363480000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.560363480000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 9 coordinates: [ 0.564296240000000, 0.120042250000000, 0.499114330000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.564296240000000, 0.620042250000000, 0.499114330000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.435703760000000, 0.379957750000000, 0.500885670000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.435703760000000, 0.879957750000000, 0.500885670000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 13 coordinates: [ 0.846302590000000, 0.455723230000000, 0.283262620000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.846302590000000, 0.955723230000000, 0.283262620000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.564296240000000, 0.379957750000000, 0.999114330000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.564296240000000, 0.879957750000000, 0.999114330000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 17 coordinates: [ 0.153697410000000, 0.455723230000000, 0.216737380000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.153697410000000, 0.955723230000000, 0.216737380000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.153697410000000, 0.044276770000000, 0.716737380000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.153697410000000, 0.544276770000000, 0.716737380000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 21 coordinates: [ 0.935703760000000, 0.370042250000000, 0.000885670000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 22 coordinates: [ 0.935703760000000, 0.870042250000000, 0.000885670000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 23 coordinates: [ 0.000000000000000, 0.189636520000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 24 coordinates: [ 0.000000000000000, 0.689636520000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 3 - 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