# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/a4ded2fb-a960-4d1f-a986-25dd7ae61b17/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 [First-principles lattice thermal conductivity calculation for SrS2 / I4/mcm (140) / materials id 1950](https://mdr.nims.go.jp/datasets/befbf44f-9370-49d7-bc5f-908f7a13891b) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/mcm" number: 140 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -3.016909695000000, 3.016909695000000, 3.808641895000000 ] # a - [ 3.016909695000000, -3.016909695000000, 3.808641895000000 ] # b - [ 3.016909695000000, 3.016909695000000, -3.808641895000000 ] # c points: - symbol: S # 1 coordinates: [ 0.876438951291664, 0.376438951291664, 0.252877902583328 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.623561048708336, 0.876438951291664, 0.500000000000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.123561048708336, 0.623561048708336, 0.747122097416672 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.376438951291664, 0.123561048708336, 0.500000000000000 ] mass: 32.065000 - symbol: Sr # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.165732504631697, 0.131280391747095 ] # a* - [ 0.165732504631697, 0.000000000000000, 0.131280391747095 ] # b* - [ 0.165732504631697, 0.165732504631697, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.033819390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.033819390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.617283790000000 ] # c points: - symbol: S # 1 coordinates: [ 0.876438951291664, 0.376438951291664, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.376438951291664, 0.123561048708336, 0.500000000000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.623561048708336, 0.123561048708336, 0.000000000000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.123561048708336, 0.376438951291664, 0.000000000000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.376438951291664, 0.876438951291664, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.876438951291664, 0.623561048708336, 0.000000000000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 7 coordinates: [ 0.123561048708336, 0.623561048708336, 0.500000000000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 8 coordinates: [ 0.623561048708336, 0.876438951291664, 0.500000000000000 ] mass: 32.065000 reduced_to: 4 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 10supercell: lattice: - [ 12.067638779999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.067638779999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.234567580000000 ] # c points: - symbol: S # 1 coordinates: [ 0.438219475645832, 0.188219475645832, 0.250000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.938219475645832, 0.188219475645832, 0.250000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.438219475645832, 0.688219475645832, 0.250000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.938219475645832, 0.688219475645832, 0.250000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.438219475645832, 0.188219475645832, 0.750000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.938219475645832, 0.188219475645832, 0.750000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.438219475645832, 0.688219475645832, 0.750000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.938219475645832, 0.688219475645832, 0.750000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.188219475645832, 0.061780524354168, 0.250000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.688219475645832, 0.061780524354168, 0.250000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.188219475645832, 0.561780524354168, 0.250000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.688219475645832, 0.561780524354168, 0.250000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.188219475645832, 0.061780524354168, 0.750000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.688219475645832, 0.061780524354168, 0.750000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 15 coordinates: [ 0.188219475645832, 0.561780524354168, 0.750000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 16 coordinates: [ 0.688219475645832, 0.561780524354168, 0.750000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 17 coordinates: [ 0.311780524354168, 0.061780524354168, 0.000000000000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.811780524354168, 0.061780524354168, 0.000000000000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.311780524354168, 0.561780524354168, 0.000000000000000 ] mass: 32.065000 reduced_to: 17 - 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symbol: Sr # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 73 - 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symbol: Sr # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 73 - 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# 3 (S) - [ -1.217169026666667, 0.468191960000000, 0.000000000000000 ] - [ 0.468191960000000, -1.217169026666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.338983440000000 ] - # 4 (S) - [ -1.217169026666667, -0.468191960000000, 0.000000000000000 ] - [ -0.468191960000000, -1.217169026666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.338983440000000 ] - # 5 (Sr) - [ 2.434338053333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.434338053333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.677966880000000 ] - # 6 (Sr) - [ 2.434338053333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.434338053333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.677966880000000 ] dielectric_constant: - [ 6.280595660000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.280595660000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.851358820000001 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0062092241407545, 0.0000000000000000, 0.0078387202762869 ] - [ -0.0062092241407545, 0.0000000000000000, -0.0078387202762869 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 9, 10, 11, 12 ] - atom: 2 pair_distance: 6.03381939 displacements: - [ 0.0062092241407545, 0.0000000000000000, 0.0078387202762869 ] - [ -0.0062092241407545, 0.0000000000000000, -0.0078387202762869 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 13, 14, 15, 16 ] - atom: 3 pair_distance: 6.03381939 displacements: - [ 0.0062092241407545, 0.0000000000000000, 0.0078387202762869 ] - [ -0.0062092241407545, 0.0000000000000000, -0.0078387202762869 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 17, 18, 19, 20 ] - atom: 4 pair_distance: 8.53310921 displacements: - [ 0.0062092241407545, 0.0000000000000000, 0.0078387202762869 ] - [ -0.0062092241407545, 0.0000000000000000, -0.0078387202762869 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 21, 22, 23, 24 ] - atom: 5 pair_distance: 7.61728379 displacements: - [ 0.0062092241407545, 0.0000000000000000, 0.0078387202762869 ] - [ -0.0062092241407545, 0.0000000000000000, -0.0078387202762869 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 25, 26, 27, 28 ] - atom: 6 pair_distance: 9.71750939 displacements: - [ 0.0062092241407545, 0.0000000000000000, 0.0078387202762869 ] - [ -0.0062092241407545, 0.0000000000000000, -0.0078387202762869 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 29, 30, 31, 32 ] - atom: 7 pair_distance: 9.71750939 displacements: - [ 0.0062092241407545, 0.0000000000000000, 0.0078387202762869 ] - [ -0.0062092241407545, 0.0000000000000000, -0.0078387202762869 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 33, 34, 35, 36 ] - atom: 8 pair_distance: 11.43839872 displacements: - [ 0.0062092241407545, 0.0000000000000000, 0.0078387202762869 ] - [ -0.0062092241407545, 0.0000000000000000, -0.0078387202762869 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 37, 38, 39, 40 ] - atom: 9 pair_distance: 3.38080901 displacements: - [ 0.0062092241407545, 0.0000000000000000, 0.0078387202762869 ] - [ -0.0062092241407545, 0.0000000000000000, -0.0078387202762869 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 41, 42, 43, 44 ] - atom: 10 pair_distance: 3.38080901 displacements: - [ 0.0062092241407545, 0.0000000000000000, 0.0078387202762869 ] - [ -0.0062092241407545, 0.0000000000000000, -0.0078387202762869 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 45, 46, 47, 48 ] - atom: 11 pair_distance: 5.42437151 displacements: - [ 0.0062092241407545, 0.0000000000000000, 0.0078387202762869 ] - [ -0.0062092241407545, 0.0000000000000000, -0.0078387202762869 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 12 pair_distance: 5.42437151 displacements: - [ 0.0062092241407545, 0.0000000000000000, 0.0078387202762869 ] - [ -0.0062092241407545, 0.0000000000000000, -0.0078387202762869 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 53, 54, 55, 56 ] - 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atom: 77 pair_distance: 3.80864190 displacements: - [ 0.0062092241407545, 0.0000000000000000, 0.0078387202762869 ] - [ -0.0062092241407545, 0.0000000000000000, -0.0078387202762869 ] displacement_ids: [ 2098, 2099 ] - atom: 78 pair_distance: 7.13531566 displacements: - [ 0.0062092241407545, 0.0000000000000000, 0.0078387202762869 ] - [ -0.0062092241407545, 0.0000000000000000, -0.0078387202762869 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 2100, 2101, 2102 ] - atom: 80 pair_distance: 9.34450137 displacements: - [ 0.0062092241407545, 0.0000000000000000, 0.0078387202762869 ] - [ -0.0062092241407545, 0.0000000000000000, -0.0078387202762869 ] displacement_ids: [ 2103, 2104 ] - atom: 81 pair_distance: 5.71919936 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - 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[ 1262, 1161 ] - [ 1550, 1162 ] - [ 1838, 1165 ] - [ 1986, 1166 ] - [ 956, 0 ] - [ 652, 0 ] - [ 955, 0 ] - [ 651, 0 ]