# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/f7380364-cd47-4866-83cd-a7c4a5183b1a/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 In5(BiS4)3 / C2/m (12) / materials id 504646](https://mdr.nims.go.jp/datasets/ee9d1aaf-a0a3-4b55-bb79-792f3f225c2b) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 16.432451740694699, -1.934818465000000, 0.000000000000000 ] # a - 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symbol: S # 67 coordinates: [ 0.034097857772162, 0.500000000000000, 0.105963072552116 ] mass: 32.065000 reduced_to: 43 - symbol: S # 68 coordinates: [ 0.465902142227838, 0.000000000000000, 0.894036927447884 ] mass: 32.065000 reduced_to: 44 - symbol: S # 69 coordinates: [ 0.446177421992461, 0.000000000000000, 0.472794858770087 ] mass: 32.065000 reduced_to: 45 - symbol: S # 70 coordinates: [ 0.053822578007539, 0.500000000000000, 0.527205141229913 ] mass: 32.065000 reduced_to: 46 - symbol: S # 71 coordinates: [ 0.337571037548001, 0.000000000000000, 0.104685746596075 ] mass: 32.065000 reduced_to: 47 - symbol: S # 72 coordinates: [ 0.162428962451999, 0.500000000000000, 0.895314253403925 ] mass: 32.065000 reduced_to: 48 - symbol: S # 73 coordinates: [ 0.194477963405803, 0.000000000000000, 0.352643120953720 ] mass: 32.065000 reduced_to: 49 - symbol: S # 74 coordinates: [ 0.305522036594197, 0.500000000000000, 0.647356879046279 ] mass: 32.065000 reduced_to: 50 - symbol: S # 75 coordinates: [ 0.126848833508797, 0.000000000000000, 0.103525934905709 ] mass: 32.065000 reduced_to: 51 - symbol: S # 76 coordinates: [ 0.373151166491203, 0.500000000000000, 0.896474065094291 ] mass: 32.065000 reduced_to: 52 - symbol: S # 77 coordinates: [ 0.227209171046153, 0.000000000000000, 0.091380479138894 ] mass: 32.065000 reduced_to: 53 - symbol: S # 78 coordinates: [ 0.272790828953847, 0.500000000000000, 0.908619520861106 ] mass: 32.065000 reduced_to: 54 - symbol: S # 79 coordinates: [ 0.318663732500550, 0.000000000000000, 0.463746177700603 ] mass: 32.065000 reduced_to: 55 - symbol: S # 80 coordinates: [ 0.181336267499450, 0.500000000000000, 0.536253822299397 ] mass: 32.065000 reduced_to: 56nac: born_effective_charge: - # 1 (Bi) - [ 3.052076969500001, 0.000000000000000, -1.568355209250000 ] - [ 0.000000000000000, 5.112915289000000, 0.000000000000000 ] - [ -1.410218161250000, 0.000000000000000, 5.775674540249998 ] - # 2 (Bi) - [ 3.052076969500001, 0.000000000000000, -1.568355209250000 ] - [ 0.000000000000000, 5.112915289000000, 0.000000000000000 ] - [ -1.410218161250000, 0.000000000000000, 5.775674540249998 ] - # 3 (Bi) - [ 5.664836279500002, 0.000000000000000, -1.604821719250000 ] - [ 0.000000000000000, 5.823652079000000, 0.000000000000000 ] - [ -0.341236971250000, 0.000000000000000, 4.160419290249999 ] - # 4 (Bi) - [ 5.664836279500002, 0.000000000000000, -1.604821719250000 ] - [ 0.000000000000000, 5.823652079000000, 0.000000000000000 ] - [ -0.341236971250000, 0.000000000000000, 4.160419290249999 ] - # 5 (Bi) - [ 4.175491629500001, 0.000000000000000, 0.272670480750000 ] - [ 0.000000000000000, 6.691688399000002, 0.000000000000000 ] - [ -0.580141331250000, 0.000000000000000, 4.056111250249999 ] - # 6 (Bi) - [ 4.175491629500001, 0.000000000000000, 0.272670480750000 ] - [ 0.000000000000000, 6.691688399000002, 0.000000000000000 ] - [ -0.580141331250000, 0.000000000000000, 4.056111250249999 ] - # 7 (In) - [ 3.164262129500001, 0.000000000000000, 1.326137570750000 ] - [ 0.000000000000000, 4.301166499000000, 0.000000000000000 ] - [ 1.362264988750000, 0.000000000000000, 3.850256000249999 ] - # 8 (In) - [ 3.768291489500001, 0.000000000000000, 0.477437100750000 ] - [ 0.000000000000000, 4.380429039000000, 0.000000000000000 ] - [ -0.007170541250000, 0.000000000000000, 3.510941470249998 ] - # 9 (In) - [ 3.626538389500001, 0.000000000000000, 0.548040600750000 ] - [ 0.000000000000000, 4.137657689000000, 0.000000000000000 ] - [ 0.190696218750000, 0.000000000000000, 3.428103640249998 ] - # 10 (In) - [ 3.626538389500001, 0.000000000000000, 0.548040600750000 ] - [ 0.000000000000000, 4.137657689000000, 0.000000000000000 ] - [ 0.190696218750000, 0.000000000000000, 3.428103640249998 ] - # 11 (In) - [ 3.688336289500000, 0.000000000000000, -0.361201669250000 ] - [ 0.000000000000000, 4.435540939000000, 0.000000000000000 ] - [ 0.164316278750000, 0.000000000000000, 3.994516520249999 ] - # 12 (In) - [ 3.688336289500000, 0.000000000000000, -0.361201669250000 ] - [ 0.000000000000000, 4.435540939000000, 0.000000000000000 ] - [ 0.164316278750000, 0.000000000000000, 3.994516520249999 ] - # 13 (In) - [ 3.934152279500001, 0.000000000000000, 1.366186990750000 ] - [ 0.000000000000000, 4.332526298999999, 0.000000000000000 ] - [ 0.952282618750000, 0.000000000000000, 4.091888230250000 ] - # 14 (In) - [ 3.934152279500001, 0.000000000000000, 1.366186990750000 ] - [ 0.000000000000000, 4.332526298999999, 0.000000000000000 ] - [ 0.952282618750000, 0.000000000000000, 4.091888230250000 ] - # 15 (In) - [ 3.978284069500001, 0.000000000000000, -0.031975479250000 ] - [ 0.000000000000000, 4.213657729000000, 0.000000000000000 ] - [ -0.042699011250000, 0.000000000000000, 3.734155650249998 ] - # 16 (In) - [ 3.978284069500001, 0.000000000000000, -0.031975479250000 ] - [ 0.000000000000000, 4.213657729000000, 0.000000000000000 ] - [ -0.042699011250000, 0.000000000000000, 3.734155650249998 ] - # 17 (S) - [ -3.441383690499999, 0.000000000000000, -0.020641389250000 ] - [ 0.000000000000000, -3.215267841000000, 0.000000000000000 ] - [ 0.657489138750000, 0.000000000000000, -2.215471649750001 ] - # 18 (S) - [ -3.441383690499999, 0.000000000000000, -0.020641389250000 ] - [ 0.000000000000000, -3.215267841000000, 0.000000000000000 ] - [ 0.657489138750000, 0.000000000000000, -2.215471649750001 ] - # 19 (S) - [ -2.202827010499999, 0.000000000000000, -0.241913499250000 ] - [ 0.000000000000000, -3.154299931000000, 0.000000000000000 ] - [ -0.241091871250000, 0.000000000000000, -3.060774069750002 ] - # 20 (S) - [ -2.202827010499999, 0.000000000000000, -0.241913499250000 ] - [ 0.000000000000000, -3.154299931000000, 0.000000000000000 ] - [ -0.241091871250000, 0.000000000000000, -3.060774069750002 ] - # 21 (S) - [ -3.471210920499999, 0.000000000000000, 0.557337340750000 ] - [ 0.000000000000000, -4.313688771000000, 0.000000000000000 ] - [ 0.475067368750000, 0.000000000000000, -2.796328359750001 ] - # 22 (S) - [ -3.471210920499999, 0.000000000000000, 0.557337340750000 ] - [ 0.000000000000000, -4.313688771000000, 0.000000000000000 ] - [ 0.475067368750000, 0.000000000000000, -2.796328359750001 ] - # 23 (S) - [ -3.539967630499999, 0.000000000000000, -1.037024909250000 ] - [ 0.000000000000000, -2.529764171000000, 0.000000000000000 ] - [ -0.518236381250000, 0.000000000000000, -2.165684619750001 ] - # 24 (S) - [ -3.539967630499999, 0.000000000000000, -1.037024909250000 ] - [ 0.000000000000000, -2.529764171000000, 0.000000000000000 ] - [ -0.518236381250000, 0.000000000000000, -2.165684619750001 ] - # 25 (S) - [ -3.164400090500000, 0.000000000000000, 0.236317890750000 ] - [ 0.000000000000000, -3.168075921000000, 0.000000000000000 ] - [ 0.028160718750000, 0.000000000000000, -2.646762999750001 ] - # 26 (S) - [ -3.164400090500000, 0.000000000000000, 0.236317890750000 ] - [ 0.000000000000000, -3.168075921000000, 0.000000000000000 ] - [ 0.028160718750000, 0.000000000000000, -2.646762999750001 ] - # 27 (S) - [ -2.505348610499999, 0.000000000000000, -0.542046429250000 ] - [ 0.000000000000000, -3.684936981000000, 0.000000000000000 ] - [ -0.726860751250000, 0.000000000000000, -3.061745979750002 ] - # 28 (S) - [ -2.505348610499999, 0.000000000000000, -0.542046429250000 ] - [ 0.000000000000000, -3.684936981000000, 0.000000000000000 ] - [ -0.726860751250000, 0.000000000000000, -3.061745979750002 ] - # 29 (S) - [ -2.430906620499999, 0.000000000000000, -0.332520789250000 ] - [ 0.000000000000000, -2.993335881000000, 0.000000000000000 ] - [ -0.123617851250000, 0.000000000000000, -2.481681149750001 ] - # 30 (S) - [ -2.430906620499999, 0.000000000000000, -0.332520789250000 ] - [ 0.000000000000000, -2.993335881000000, 0.000000000000000 ] - [ -0.123617851250000, 0.000000000000000, -2.481681149750001 ] - # 31 (S) - [ -2.983163820500000, 0.000000000000000, 0.395263900750000 ] - [ 0.000000000000000, -2.226715301000000, 0.000000000000000 ] - [ 0.325473348750000, 0.000000000000000, -2.616049809750001 ] - # 32 (S) - [ -2.983163820500000, 0.000000000000000, 0.395263900750000 ] - [ 0.000000000000000, -2.226715301000000, 0.000000000000000 ] - [ 0.325473348750000, 0.000000000000000, -2.616049809750001 ] - # 33 (S) - [ -1.530260440499999, 0.000000000000000, 1.144921610750000 ] - [ 0.000000000000000, -3.390319950999999, 0.000000000000000 ] - [ 0.938774918750000, 0.000000000000000, -3.108924329750002 ] - # 34 (S) - [ -1.530260440499999, 0.000000000000000, 1.144921610750000 ] - [ 0.000000000000000, -3.390319950999999, 0.000000000000000 ] - [ 0.938774918750000, 0.000000000000000, -3.108924329750002 ] - # 35 (S) - [ -1.805572880499999, 0.000000000000000, -0.326624929250000 ] - [ 0.000000000000000, -3.601657380999999, 0.000000000000000 ] - [ -0.739785151250000, 0.000000000000000, -3.082115389750001 ] - # 36 (S) - [ -1.805572880499999, 0.000000000000000, -0.326624929250000 ] - [ 0.000000000000000, -3.601657380999999, 0.000000000000000 ] - [ -0.739785151250000, 0.000000000000000, -3.082115389750001 ] - # 37 (S) - [ -3.078389310499999, 0.000000000000000, 0.849505230750000 ] - [ 0.000000000000000, -3.272902081000001, 0.000000000000000 ] - [ 0.637569858750000, 0.000000000000000, -3.300169549750001 ] - # 38 (S) - [ -3.078389310499999, 0.000000000000000, 0.849505230750000 ] - [ 0.000000000000000, -3.272902081000001, 0.000000000000000 ] - [ 0.637569858750000, 0.000000000000000, -3.300169549750001 ] - # 39 (S) - [ -1.432561690499999, 0.000000000000000, -0.204905359250000 ] - [ 0.000000000000000, -3.537471981000000, 0.000000000000000 ] - [ -0.323490211250000, 0.000000000000000, -2.385759949750001 ] - # 40 (S) - [ -1.432561690499999, 0.000000000000000, -0.204905359250000 ] - [ 0.000000000000000, -3.537471981000000, 0.000000000000000 ] - [ -0.323490211250000, 0.000000000000000, -2.385759949750001 ] dielectric_constant: - [ 10.486312390000000, 0.000000000000000, -0.537924610000000 ] - [ 0.000000000000000, 11.923283270000001, 0.000000000000000 ] - [ -0.537938430000000, 0.000000000000000, 10.741317240000001 ] 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: - [ 0.0099313945681898, 0.0011693596242944, 0.0000000000000000 ] - [ -0.0099313945681898, -0.0011693596242944, 0.0000000000000000 ] - 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[ -0.0099313945681898, -0.0011693596242944, 0.0000000000000000 ] - [ -0.0000959231404946, 0.0000000000000000, 0.0099995399269725 ] - [ 0.0000959231404946, 0.0000000000000000, -0.0099995399269725 ] displacement_ids: [ 139, 140, 141, 142 ] - atom: 5 pair_distance: 4.62720389 displacements: - [ 0.0099313945681898, 0.0011693596242944, 0.0000000000000000 ] - [ -0.0099313945681898, -0.0011693596242944, 0.0000000000000000 ] - [ -0.0000959231404946, 0.0000000000000000, 0.0099995399269725 ] - [ 0.0000959231404946, 0.0000000000000000, -0.0099995399269725 ] displacement_ids: [ 143, 144, 145, 146 ] - atom: 6 pair_distance: 10.74058517 displacements: - [ 0.0099313945681898, 0.0011693596242944, 0.0000000000000000 ] - [ -0.0099313945681898, -0.0011693596242944, 0.0000000000000000 ] - [ -0.0000959231404946, 0.0000000000000000, 0.0099995399269725 ] - [ 0.0000959231404946, 0.0000000000000000, -0.0099995399269725 ] displacement_ids: [ 147, 148, 149, 150 ] - atom: 7 pair_distance: 16.54596606 displacements: - [ 0.0099313945681898, 0.0011693596242944, 0.0000000000000000 ] - [ -0.0099313945681898, -0.0011693596242944, 0.0000000000000000 ] - [ -0.0000959231404946, 0.0000000000000000, 0.0099995399269725 ] - [ 0.0000959231404946, 0.0000000000000000, -0.0099995399269725 ] displacement_ids: [ 151, 152, 153, 154 ] - atom: 8 pair_distance: 8.66893819 displacements: - [ 0.0099313945681898, 0.0011693596242944, 0.0000000000000000 ] - [ -0.0099313945681898, -0.0011693596242944, 0.0000000000000000 ] - [ -0.0000959231404946, 0.0000000000000000, 0.0099995399269725 ] - [ 0.0000959231404946, 0.0000000000000000, -0.0099995399269725 ] displacement_ids: [ 155, 156, 157, 158 ] - atom: 9 pair_distance: 11.26570709 displacements: - [ 0.0099313945681898, 0.0011693596242944, 0.0000000000000000 ] - [ -0.0099313945681898, -0.0011693596242944, 0.0000000000000000 ] - [ -0.0000959231404946, 0.0000000000000000, 0.0099995399269725 ] - [ 0.0000959231404946, 0.0000000000000000, -0.0099995399269725 ] displacement_ids: [ 159, 160, 161, 162 ] - atom: 10 pair_distance: 15.19872506 displacements: - [ 0.0099313945681898, 0.0011693596242944, 0.0000000000000000 ] - [ -0.0099313945681898, -0.0011693596242944, 0.0000000000000000 ] - [ -0.0000959231404946, 0.0000000000000000, 0.0099995399269725 ] - [ 0.0000959231404946, 0.0000000000000000, -0.0099995399269725 ] displacement_ids: [ 163, 164, 165, 166 ] - atom: 11 pair_distance: 14.23431642 displacements: - [ 0.0099313945681898, 0.0011693596242944, 0.0000000000000000 ] - [ -0.0099313945681898, -0.0011693596242944, 0.0000000000000000 ] - [ -0.0000959231404946, 0.0000000000000000, 0.0099995399269725 ] - [ 0.0000959231404946, 0.0000000000000000, -0.0099995399269725 ] displacement_ids: [ 167, 168, 169, 170 ] - atom: 12 pair_distance: 6.95884504 displacements: - [ 0.0099313945681898, 0.0011693596242944, 0.0000000000000000 ] - [ -0.0099313945681898, -0.0011693596242944, 0.0000000000000000 ] - [ -0.0000959231404946, 0.0000000000000000, 0.0099995399269725 ] - [ 0.0000959231404946, 0.0000000000000000, -0.0099995399269725 ] displacement_ids: [ 171, 172, 173, 174 ] - 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