# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/a891c9ab-2098-42b7-8143-7b72d4b35199/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 TaRhO4 / I4_1md (109) / materials id 760402](https://mdr.nims.go.jp/datasets/5f88bef9-6eb5-456b-84c9-4843504493e1) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4_1md" number: 109 Hall_symbol: "I 4bw -2"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, 2 ]primitive_cell: lattice: - [ -3.345982980000000, 3.345982980000000, 2.975500450000000 ] # a - [ 3.345982980000000, -3.345982980000000, 2.975500450000000 ] # b - [ 3.345982980000000, 3.345982980000000, -2.975500450000000 ] # c points: - symbol: Ta # 1 coordinates: [ 0.763723564612136, 0.263723564612136, 0.500000000000000 ] mass: 180.947880 - symbol: Ta # 2 coordinates: [ 0.013723564612136, 0.013723564612136, 0.000000000000000 ] mass: 180.947880 - symbol: Rh # 3 coordinates: [ 0.247555374130914, 0.747555374130914, 0.500000000000000 ] mass: 102.905500 - symbol: Rh # 4 coordinates: [ 0.497555374130914, 0.497555374130914, 0.000000000000000 ] mass: 102.905500 - symbol: O # 5 coordinates: [ 0.239204157400741, 0.033501258849503, 0.794297101448762 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.755155858227745, 0.558286438584136, 0.803130580356391 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.702025277871354, 0.005155858227745, 0.696869419643609 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.194907055951979, 0.489204157400741, 0.705702898551238 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.308286438584137, 0.005155858227745, 0.303130580356392 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.783501258849503, 0.489204157400741, 0.294297101448762 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.755155858227745, 0.952025277871354, 0.196869419643609 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.239204157400741, 0.444907055951979, 0.205702898551238 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.149432917916397, 0.168038959631144 ] # a* - [ 0.149432917916397, 0.000000000000000, 0.168038959631144 ] # b* - [ 0.149432917916397, 0.149432917916397, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.691965959999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.691965959999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.951000900000000 ] # c points: - symbol: Ta # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.763723564612136 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.013723564612136 ] mass: 180.947880 reduced_to: 2 - symbol: Ta # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.263723564612136 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.513723564612136 ] mass: 180.947880 reduced_to: 2 - symbol: Rh # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.747555374130914 ] mass: 102.905500 reduced_to: 5 - symbol: Rh # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.497555374130914 ] mass: 102.905500 reduced_to: 6 - symbol: Rh # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.247555374130914 ] mass: 102.905500 reduced_to: 5 - symbol: Rh # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.997555374130914 ] mass: 102.905500 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.294297101448762, 0.500000000000000, 0.739204157400741 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.303130580356391, 0.500000000000000, 0.255155858227745 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.196869419643609, 0.505155858227745 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.205702898551238, 0.989204157400741 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.803130580356392, 0.505155858227745 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.294297101448762, 0.489204157400741 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.196869419643609, 0.000000000000000, 0.755155858227745 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.205702898551238, 0.000000000000000, 0.239204157400741 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.794297101448762, 0.000000000000000, 0.239204157400741 ] mass: 15.999400 reduced_to: 9 - symbol: O # 18 coordinates: [ 0.803130580356392, 0.000000000000000, 0.755155858227745 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.696869419643608, 0.005155858227744 ] mass: 15.999400 reduced_to: 11 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.705702898551238, 0.489204157400741 ] mass: 15.999400 reduced_to: 12 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.303130580356391, 0.005155858227744 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.794297101448762, 0.989204157400741 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.696869419643608, 0.500000000000000, 0.255155858227745 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.705702898551238, 0.500000000000000, 0.739204157400741 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 6.691965959999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.691965959999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.902001800000001 ] # c points: - symbol: Ta # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.381861782306068 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.881861782306068 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.006861782306068 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.506861782306068 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.131861782306068 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.631861782306068 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.256861782306068 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.756861782306068 ] mass: 180.947880 reduced_to: 3 - symbol: Rh # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.373777687065457 ] mass: 102.905500 reduced_to: 9 - symbol: Rh # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.873777687065457 ] mass: 102.905500 reduced_to: 9 - symbol: Rh # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.248777687065457 ] mass: 102.905500 reduced_to: 11 - symbol: Rh # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.748777687065457 ] mass: 102.905500 reduced_to: 11 - symbol: Rh # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.123777687065457 ] mass: 102.905500 reduced_to: 9 - symbol: Rh # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.623777687065457 ] mass: 102.905500 reduced_to: 9 - symbol: Rh # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.498777687065457 ] mass: 102.905500 reduced_to: 11 - symbol: Rh # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.998777687065457 ] mass: 102.905500 reduced_to: 11 - symbol: O # 17 coordinates: [ 0.294297101448762, 0.500000000000000, 0.369602078700370 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.294297101448762, 0.500000000000000, 0.869602078700370 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.303130580356391, 0.500000000000000, 0.127577929113873 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.303130580356391, 0.500000000000000, 0.627577929113873 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.196869419643609, 0.252577929113873 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.196869419643609, 0.752577929113873 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.205702898551238, 0.494602078700370 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.205702898551238, 0.994602078700370 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.500000000000000, 0.803130580356392, 0.252577929113873 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.803130580356392, 0.752577929113873 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.294297101448762, 0.244602078700371 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.294297101448762, 0.744602078700371 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.196869419643609, 0.000000000000000, 0.377577929113873 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.196869419643609, 0.000000000000000, 0.877577929113873 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.205702898551238, 0.000000000000000, 0.119602078700370 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.205702898551238, 0.000000000000000, 0.619602078700371 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.794297101448762, 0.000000000000000, 0.119602078700370 ] mass: 15.999400 reduced_to: 17 - symbol: O # 34 coordinates: [ 0.794297101448762, 0.000000000000000, 0.619602078700371 ] mass: 15.999400 reduced_to: 17 - symbol: O # 35 coordinates: [ 0.803130580356392, 0.000000000000000, 0.377577929113873 ] mass: 15.999400 reduced_to: 19 - symbol: O # 36 coordinates: [ 0.803130580356392, 0.000000000000000, 0.877577929113873 ] mass: 15.999400 reduced_to: 19 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.696869419643608, 0.002577929113872 ] mass: 15.999400 reduced_to: 21 - symbol: O # 38 coordinates: [ 0.000000000000000, 0.696869419643608, 0.502577929113872 ] mass: 15.999400 reduced_to: 21 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.705702898551238, 0.244602078700371 ] mass: 15.999400 reduced_to: 23 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.705702898551238, 0.744602078700371 ] mass: 15.999400 reduced_to: 23 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.303130580356391, 0.002577929113872 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.303130580356391, 0.502577929113872 ] mass: 15.999400 reduced_to: 25 - symbol: O # 43 coordinates: [ 0.500000000000000, 0.794297101448762, 0.494602078700370 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.794297101448762, 0.994602078700370 ] mass: 15.999400 reduced_to: 27 - symbol: O # 45 coordinates: [ 0.696869419643608, 0.500000000000000, 0.127577929113873 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.696869419643608, 0.500000000000000, 0.627577929113873 ] mass: 15.999400 reduced_to: 29 - symbol: O # 47 coordinates: [ 0.705702898551238, 0.500000000000000, 0.369602078700370 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.705702898551238, 0.500000000000000, 0.869602078700370 ] mass: 15.999400 reduced_to: 31nac: born_effective_charge: - # 1 (Ta) - [ 7.827362688333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.932519608333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.000768598333336 ] - # 2 (Ta) - [ 5.932519608333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.827362688333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.000768598333336 ] - # 3 (Rh) - [ 1.676934828333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.968009748333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.238537728333335 ] - # 4 (Rh) - [ 0.968009748333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.676934828333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.238537728333335 ] - # 5 (O) - [ -2.274770111666666, 0.000000000000000, 0.696303520000000 ] - [ 0.000000000000000, -0.744585721666667, 0.000000000000000 ] - [ 0.050847660000000, 0.000000000000000, -1.644222411666667 ] - # 6 (O) - [ -4.424481031666668, 0.000000000000000, -0.450218190000000 ] - [ 0.000000000000000, -0.758576571666667, 0.000000000000000 ] - [ 0.010424120000000, 0.000000000000000, -2.975430751666666 ] - # 7 (O) - [ -0.758576571666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.424481031666668, 0.450218190000000 ] - [ 0.000000000000000, -0.010424120000000, -2.975430751666666 ] - # 8 (O) - [ -0.744585721666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.274770111666666, -0.696303520000000 ] - [ 0.000000000000000, -0.050847660000000, -1.644222411666667 ] - # 9 (O) - [ -0.758576571666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.424481031666668, -0.450218190000000 ] - [ 0.000000000000000, 0.010424120000000, -2.975430751666666 ] - # 10 (O) - [ -0.744585721666667, 0.000000000000000, 0.000000000000000 ] - 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[ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 61, 62, 63, 64 ] - atom: 11 pair_distance: 3.70196624 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 65, 66, 67, 68 ] - atom: 12 pair_distance: 5.50150761 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 69, 70, 71, 72 ] - atom: 13 pair_distance: 3.07171737 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - 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[ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 85, 86, 87, 88 ] - atom: 17 pair_distance: 3.62102222 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 89, 90, 91, 92 ] - atom: 18 pair_distance: 6.84028748 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 93, 94, 95, 96 ] - atom: 19 pair_distance: 4.70009385 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - 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atom: 28 pair_distance: 4.62324074 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1693, 1694, 1695, 1696 ] - atom: 29 pair_distance: 3.59629047 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1697, 1698, 1699, 1700 ] - atom: 30 pair_distance: 6.91443299 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1701, 1702, 1703, 1704 ] - atom: 31 pair_distance: 4.71617822 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1705, 1706, 1707, 1708 ] - atom: 32 pair_distance: 4.65304525 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1709, 1710, 1711, 1712 ] - atom: 37 pair_distance: 4.61026676 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1713, 1714, 1715, 1716 ] - atom: 38 pair_distance: 2.02130827 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1717, 1718, 1719, 1720 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_id: 12 paired_with: - atom: 1 pair_distance: 4.73291262 displacements: - [ 0.0044008717346036, 0.0044008717346036, 0.0078271741996160 ] - [ -0.0044008717346036, -0.0044008717346036, -0.0078271741996160 ] displacement_ids: [ 1721, 1722 ] - atom: 2 pair_distance: 7.52792798 displacements: - [ 0.0044008717346036, 0.0044008717346036, 0.0078271741996160 ] - [ -0.0044008717346036, -0.0044008717346036, -0.0078271741996160 ] displacement_ids: [ 1723, 1724 ] - atom: 3 pair_distance: 5.50150761 displacements: - [ 0.0044008717346036, 0.0044008717346036, 0.0078271741996160 ] - 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atom: 34 pair_distance: 7.50284593 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4337, 4338, 4339, 4340 ] - atom: 35 pair_distance: 5.58970546 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4341, 4342, 4343, 4344 ] - atom: 36 pair_distance: 5.58970546 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4345, 4346, 4347, 4348 ] - atom: 37 pair_distance: 2.83972368 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: [ 4349, 4350, 4351, 4352, 4353, 4354 ] - atom: 38 pair_distance: 5.07653784 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: [ 4355, 4356, 4357, 4358, 4359, 4360 ] - atom: 45 pair_distance: 2.63488691 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4361, 4362, 4363, 4364 ] - atom: 46 pair_distance: 6.50822869 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4365, 4366, 4367, 4368 ] - atom: 47 pair_distance: 3.94402480 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4369, 4370, 4371, 4372 ] - atom: 48 pair_distance: 4.08474868 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4373, 4374, 4375, 4376 ]displacement_pair_info: number_of_singles: 24 number_of_pairs: 4352 duplicated_supercell_ids: # 0 means perfect supercell - [ 2171, 443 ] - [ 2459, 444 ] - [ 2172, 619 ] - [ 2460, 620 ] - [ 2747, 763 ] - [ 2923, 764 ] - [ 2748, 859 ] - [ 2924, 860 ] - [ 3451, 455 ] - [ 3739, 456 ] - [ 3452, 631 ] - [ 3740, 632 ] - [ 4027, 771 ] - [ 4203, 772 ] - [ 4028, 867 ] - [ 4204, 868 ] - [ 2219, 1339 ] - [ 2507, 1340 ] - [ 2220, 1515 ] - [ 2508, 1516 ] - [ 2779, 1659 ] - [ 2955, 1660 ] - [ 2780, 1755 ] - [ 2956, 1756 ] - [ 3499, 1351 ] - [ 3787, 1352 ] - [ 3500, 1527 ] - [ 3788, 1528 ] - [ 4059, 1667 ] - [ 4235, 1668 ] - [ 4060, 1763 ] - [ 4236, 1764 ] - 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