# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/a904541f-cc91-48d9-b58b-5fcd70f6aff4/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 KH(IF6)2 / I4/mcm (140) / materials id 695892](https://mdr.nims.go.jp/datasets/715a7e0f-7214-40b1-92d1-09a6b9385749) ## 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.000000000000000, 0.211252049375001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.831465411249998 ] - # 5 (I) - [ 4.300488889374998, -0.007760690000000, 0.000000000000000 ] - [ -0.007760690000000, 4.300488889374998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.749642041249999 ] - # 6 (I) - [ 4.300488889374998, -0.007760690000000, 0.000000000000000 ] - [ -0.007760690000000, 4.300488889374998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.749642041249999 ] - # 7 (I) - [ 4.300488889374998, 0.007760690000000, 0.000000000000000 ] - [ 0.007760690000000, 4.300488889374998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.749642041249999 ] - # 8 (I) - [ 4.300488889374998, 0.007760690000000, 0.000000000000000 ] - [ 0.007760690000000, 4.300488889374998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.749642041249999 ] - # 9 (F) - [ -0.860310220624999, -0.483891000000000, 0.000000000000000 ] - [ -0.483891000000000, -0.860310220624999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.126163688749998 ] - # 10 (F) - [ -0.860310220624999, 0.483891000000000, 0.000000000000000 ] - [ 0.483891000000000, -0.860310220624999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.126163688749998 ] - # 11 (F) - [ -0.860310220624999, -0.483891000000000, 0.000000000000000 ] - [ -0.483891000000000, -0.860310220624999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.126163688749998 ] - # 12 (F) - [ -0.860310220624999, 0.483891000000000, 0.000000000000000 ] - [ 0.483891000000000, -0.860310220624999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.126163688749998 ] - # 13 (F) - [ -0.947363410625000, -0.530444520000000, 0.000000000000000 ] - [ -0.530444520000000, -0.947363410625000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.381664608749999 ] - # 14 (F) - [ -0.947363410625000, -0.530444520000000, 0.000000000000000 ] - [ -0.530444520000000, -0.947363410625000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.381664608749999 ] - # 15 (F) - [ -0.947363410625000, 0.530444520000000, 0.000000000000000 ] - [ 0.530444520000000, -0.947363410625000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.381664608749999 ] - # 16 (F) - [ -0.947363410625000, 0.530444520000000, 0.000000000000000 ] - [ 0.530444520000000, -0.947363410625000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.381664608749999 ] - # 17 (F) - [ -1.083608020624999, 0.263184310000000, 0.574906470000000 ] - [ 0.328315460000000, -0.584482970624999, -0.368401550000000 ] - [ 0.734871270000000, -0.350413290000000, -1.075577308750000 ] - # 18 (F) - [ -1.083608020624999, 0.263184310000000, -0.574906470000000 ] - [ 0.328315460000000, -0.584482970624999, 0.368401550000000 ] - [ -0.734871270000000, 0.350413290000000, -1.075577308750000 ] - # 19 (F) - [ -1.083608020624999, -0.263184310000000, -0.574906470000000 ] - [ -0.328315460000000, -0.584482970624999, -0.368401550000000 ] - [ -0.734871270000000, -0.350413290000000, -1.075577308750000 ] - # 20 (F) - [ -1.083608020624999, -0.263184310000000, 0.574906470000000 ] - [ -0.328315460000000, -0.584482970624999, 0.368401550000000 ] - [ 0.734871270000000, 0.350413290000000, -1.075577308750000 ] - # 21 (F) - [ -0.584482970624999, -0.328315460000000, -0.368401550000000 ] - [ -0.263184310000000, -1.083608020624999, -0.574906470000000 ] - [ -0.350413290000000, -0.734871270000000, -1.075577308750000 ] - # 22 (F) - [ -0.584482970624999, -0.328315460000000, 0.368401550000000 ] - [ -0.263184310000000, -1.083608020624999, 0.574906470000000 ] - [ 0.350413290000000, 0.734871270000000, -1.075577308750000 ] - # 23 (F) - [ -0.584482970624999, 0.328315460000000, -0.368401550000000 ] - [ 0.263184310000000, -1.083608020624999, 0.574906470000000 ] - [ -0.350413290000000, 0.734871270000000, -1.075577308750000 ] - # 24 (F) - [ -0.584482970624999, 0.328315460000000, 0.368401550000000 ] - [ 0.263184310000000, -1.083608020624999, -0.574906470000000 ] - [ 0.350413290000000, -0.734871270000000, -1.075577308750000 ] - # 25 (F) - [ -1.083608020624999, 0.263184310000000, 0.574906470000000 ] - [ 0.328315460000000, -0.584482970624999, -0.368401550000000 ] - [ 0.734871270000000, -0.350413290000000, -1.075577308750000 ] - # 26 (F) - [ -1.083608020624999, 0.263184310000000, -0.574906470000000 ] - [ 0.328315460000000, -0.584482970624999, 0.368401550000000 ] - [ -0.734871270000000, 0.350413290000000, -1.075577308750000 ] - # 27 (F) - [ -1.083608020624999, -0.263184310000000, -0.574906470000000 ] - [ -0.328315460000000, -0.584482970624999, -0.368401550000000 ] - [ -0.734871270000000, -0.350413290000000, -1.075577308750000 ] - # 28 (F) - [ -1.083608020624999, -0.263184310000000, 0.574906470000000 ] - [ -0.328315460000000, -0.584482970624999, 0.368401550000000 ] - [ 0.734871270000000, 0.350413290000000, -1.075577308750000 ] - # 29 (F) - [ -0.584482970624999, -0.328315460000000, -0.368401550000000 ] - [ -0.263184310000000, -1.083608020624999, -0.574906470000000 ] - [ -0.350413290000000, -0.734871270000000, -1.075577308750000 ] - # 30 (F) - [ -0.584482970624999, -0.328315460000000, 0.368401550000000 ] - [ -0.263184310000000, -1.083608020624999, 0.574906470000000 ] - [ 0.350413290000000, 0.734871270000000, -1.075577308750000 ] - # 31 (F) - [ -0.584482970624999, 0.328315460000000, -0.368401550000000 ] - [ 0.263184310000000, -1.083608020624999, 0.574906470000000 ] - [ -0.350413290000000, 0.734871270000000, -1.075577308750000 ] - # 32 (F) - [ -0.584482970624999, 0.328315460000000, 0.368401550000000 ] - [ 0.263184310000000, -1.083608020624999, -0.574906470000000 ] - [ 0.350413290000000, -0.734871270000000, -1.075577308750000 ] dielectric_constant: - [ 2.154404490000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.154404490000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.285415780000001 ] 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: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 27, 28, 29 ] - atom: 2 pair_distance: 5.19686098 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 30, 31, 32 ] - atom: 3 pair_distance: 8.75993129 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 33, 34, 35 ] - atom: 4 pair_distance: 7.05188146 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 36, 37, 38 ] - atom: 5 pair_distance: 7.20221356 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 39, 40, 41 ] - atom: 6 pair_distance: 7.20221356 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 42, 43, 44 ] - atom: 7 pair_distance: 4.98643320 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 45, 46, 47 ] - atom: 8 pair_distance: 4.98643320 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - 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atom: 17 pair_distance: 6.41954662 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 75, 76, 77, 78, 79, 80 ] - atom: 18 pair_distance: 6.41954662 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 81, 82, 83, 84, 85, 86 ] - atom: 21 pair_distance: 4.40882919 displacements: - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 147, 148, 149, 150, 151, 152 ] - atom: 32 pair_distance: 4.60232081 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 153, 154, 155, 156, 157, 158 ] - atom: 34 pair_distance: 5.16190228 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 159, 160, 161, 162, 163, 164 ] - atom: 36 pair_distance: 6.36151471 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 165, 166, 167, 168, 169, 170 ] - atom: 37 pair_distance: 5.16190228 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 171, 172, 173, 174, 175, 176 ] - atom: 40 pair_distance: 6.36151471 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 177, 178, 179, 180, 181, 182 ] - atom: 41 pair_distance: 5.11818818 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 183, 184, 185, 186, 187, 188 ] - atom: 42 pair_distance: 5.11818818 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 189, 190, 191, 192, 193, 194 ] - atom: 49 pair_distance: 2.71251224 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 195, 196, 197, 198, 199, 200 ] - atom: 51 pair_distance: 5.16190228 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 59 pair_distance: 6.60091357 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 6147, 6148, 6149, 6150, 6151, 6152 ] - atom: 60 pair_distance: 5.67003911 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 6153, 6154, 6155, 6156, 6157, 6158 ] - atom: 61 pair_distance: 4.74290955 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 6159, 6160, 6161, 6162, 6163, 6164 ] - atom: 62 pair_distance: 4.30966231 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 6165, 6166, 6167, 6168, 6169, 6170 ] - 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