# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f2d4f62b-fefe-4065-bc6d-62dc61713f66/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 Tm2S2O / P2_1/c (14) / materials id 8763](https://mdr.nims.go.jp/datasets/ee2f6760-d51a-49f4-92b6-5f8cfa872d43) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.053278940000000, 0.000000000000000, -0.028987980000000 ] # a - [ 0.000000000000000, 6.719714600000000, 0.000000000000000 ] # b - 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symbol: Tm # 20 coordinates: [ 0.574835550000000, 0.645956910000000, 0.823336570000000 ] mass: 168.934210 reciprocal_lattice: # without 2pi - [ 0.124249404593945, 0.000000000000000, 0.021219599432553 ] # a* - [ 0.000000000000000, 0.148815844053853, 0.000000000000000 ] # b* - [ 0.000544813793666, 0.000000000000000, 0.151357129774263 ] # c*unit_cell: lattice: - [ 8.053278940000000, 0.000000000000000, -0.028987980000000 ] # a - [ 0.000000000000000, 6.719714600000000, 0.000000000000000 ] # b - [ -1.129034050000000, 0.000000000000000, 6.610954600000000 ] # c points: - symbol: O # 1 coordinates: [ 0.383495910000000, 0.413111910000000, 0.849879090000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.616504090000000, 0.913111910000000, 0.650120910000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.616504090000000, 0.586888090000000, 0.150120910000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.383495910000000, 0.086888090000000, 0.349879090000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: Tm # 63 coordinates: [ 0.137649620000000, 0.276721770000000, 0.874497530000000 ] mass: 168.934210 reduced_to: 61 - symbol: Tm # 64 coordinates: [ 0.137649620000000, 0.776721770000000, 0.874497530000000 ] mass: 168.934210 reduced_to: 61 - symbol: Tm # 65 coordinates: [ 0.574835550000000, 0.427021545000000, 0.161668285000000 ] mass: 168.934210 reduced_to: 65 - symbol: Tm # 66 coordinates: [ 0.574835550000000, 0.927021545000000, 0.161668285000000 ] mass: 168.934210 reduced_to: 65 - symbol: Tm # 67 coordinates: [ 0.574835550000000, 0.427021545000000, 0.661668285000000 ] mass: 168.934210 reduced_to: 65 - symbol: Tm # 68 coordinates: [ 0.574835550000000, 0.927021545000000, 0.661668285000000 ] mass: 168.934210 reduced_to: 65 - symbol: Tm # 69 coordinates: [ 0.425164450000000, 0.177021545000000, 0.088331715000000 ] mass: 168.934210 reduced_to: 69 - symbol: Tm # 70 coordinates: [ 0.425164450000000, 0.677021545000000, 0.088331715000000 ] mass: 168.934210 reduced_to: 69 - symbol: Tm # 71 coordinates: [ 0.425164450000000, 0.177021545000000, 0.588331715000000 ] mass: 168.934210 reduced_to: 69 - symbol: Tm # 72 coordinates: [ 0.425164450000000, 0.677021545000000, 0.588331715000000 ] mass: 168.934210 reduced_to: 69 - symbol: Tm # 73 coordinates: [ 0.425164450000000, 0.072978455000000, 0.338331715000000 ] mass: 168.934210 reduced_to: 73 - symbol: Tm # 74 coordinates: [ 0.425164450000000, 0.572978455000000, 0.338331715000000 ] mass: 168.934210 reduced_to: 73 - symbol: Tm # 75 coordinates: [ 0.425164450000000, 0.072978455000000, 0.838331715000000 ] mass: 168.934210 reduced_to: 73 - symbol: Tm # 76 coordinates: [ 0.425164450000000, 0.572978455000000, 0.838331715000000 ] mass: 168.934210 reduced_to: 73 - symbol: Tm # 77 coordinates: [ 0.574835550000000, 0.322978455000000, 0.411668285000000 ] mass: 168.934210 reduced_to: 77 - symbol: Tm # 78 coordinates: [ 0.574835550000000, 0.822978455000000, 0.411668285000000 ] mass: 168.934210 reduced_to: 77 - symbol: Tm # 79 coordinates: [ 0.574835550000000, 0.322978455000000, 0.911668285000000 ] mass: 168.934210 reduced_to: 77 - symbol: Tm # 80 coordinates: [ 0.574835550000000, 0.822978455000000, 0.911668285000000 ] mass: 168.934210 reduced_to: 77born_effective_charge:- # 1 (O) - [ -3.011528330000000, 0.184435390000000, 0.114624440000000 ] - [ 0.208125630000000, -2.953287170000000, 0.157227820000000 ] - [ -0.031666590000000, 0.123581650000000, -2.780703840000000 ]- # 2 (O) - [ -3.011528330000000, -0.184435390000000, 0.114624440000000 ] - [ -0.208125630000000, -2.953287170000000, -0.157227820000000 ] - [ -0.031666590000000, -0.123581650000000, -2.780703840000000 ]- # 3 (O) - [ -3.011528330000000, 0.184435390000000, 0.114624440000000 ] - [ 0.208125630000000, -2.953287170000000, 0.157227820000000 ] - [ -0.031666590000000, 0.123581650000000, -2.780703840000000 ]- # 4 (O) - [ -3.011528330000000, -0.184435390000000, 0.114624440000000 ] - [ -0.208125630000000, -2.953287170000000, -0.157227820000000 ] - [ -0.031666590000000, -0.123581650000000, -2.780703840000000 ]- # 5 (S) - [ -2.230506710000000, 0.249993580000000, -0.108019490000000 ] - [ 0.133992140000000, -2.627738900000000, -0.155384370000000 ] - [ -0.000375690000000, -0.369540670000000, -2.349848420000000 ]- # 6 (S) - [ -2.230506710000000, -0.249993580000000, -0.108019490000000 ] - [ -0.133992140000000, -2.627738900000000, 0.155384370000000 ] - [ -0.000375690000000, 0.369540670000000, -2.349848420000000 ]- # 7 (S) - [ -2.230506710000000, 0.249993580000000, -0.108019490000000 ] - [ 0.133992140000000, -2.627738900000000, -0.155384370000000 ] - [ -0.000375690000000, -0.369540670000000, -2.349848420000000 ]- # 8 (S) - [ -2.230506710000000, -0.249993580000000, -0.108019490000000 ] - [ -0.133992140000000, -2.627738900000000, 0.155384370000000 ] - [ -0.000375690000000, 0.369540670000000, -2.349848420000000 ]- # 9 (S) - [ -2.535446820000000, -0.174999430000000, 0.396336620000000 ] - [ -0.172495990000000, -2.407300350000000, -0.194529960000000 ] - [ 0.282166360000000, -0.175272920000000, -2.484051290000000 ]- # 10 (S) - [ -2.535446820000000, 0.174999430000000, 0.396336620000000 ] - [ 0.172495990000000, -2.407300350000000, 0.194529960000000 ] - [ 0.282166360000000, 0.175272920000000, -2.484051290000000 ]- # 11 (S) - [ -2.535446820000000, -0.174999430000000, 0.396336620000000 ] - [ -0.172495990000000, -2.407300350000000, -0.194529960000000 ] - [ 0.282166360000000, -0.175272920000000, -2.484051290000000 ]- # 12 (S) - [ -2.535446820000000, 0.174999430000000, 0.396336620000000 ] - [ 0.172495990000000, -2.407300350000000, 0.194529960000000 ] - [ 0.282166360000000, 0.175272920000000, -2.484051290000000 ]- # 13 (Tm) - [ 3.739835640000000, -0.075770720000000, -0.096908860000000 ] - [ 0.131944460000000, 4.119054140000000, -0.017755770000000 ] - [ -0.120918160000000, -0.140709950000000, 3.631237060000000 ]- # 14 (Tm) - [ 3.739835640000000, 0.075770720000000, -0.096908860000000 ] - [ -0.131944460000000, 4.119054140000000, 0.017755770000000 ] - [ -0.120918160000000, 0.140709950000000, 3.631237060000000 ]- # 15 (Tm) - [ 3.739835640000000, -0.075770720000000, -0.096908860000000 ] - [ 0.131944460000000, 4.119054140000000, -0.017755770000000 ] - [ -0.120918160000000, -0.140709950000000, 3.631237060000000 ]- # 16 (Tm) - 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