# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/11f18678-634b-4b7e-a49e-86c1a74886d9/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 LiSiB6 / Cmce (64) / materials id 973391](https://mdr.nims.go.jp/datasets/cf86d6f0-94ee-49cd-b94d-5db1bed3a2c7) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmce" number: 64 Hall_symbol: "-C 2ac 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.038835275000000, -5.480753690000000, 0.000000000000000 ] # a - 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symbol: B # 90 coordinates: [ 0.829457333958512, 0.539149244489493, 0.665897424995535 ] mass: 10.811000 reduced_to: 41 - symbol: B # 91 coordinates: [ 0.170542666041488, 0.539149244489493, 0.665897424995535 ] mass: 10.811000 reduced_to: 43 - symbol: B # 92 coordinates: [ 0.670542666041488, 0.539149244489493, 0.665897424995535 ] mass: 10.811000 reduced_to: 43 - symbol: B # 93 coordinates: [ 0.420542666041488, 0.539149244489493, 0.834102575004465 ] mass: 10.811000 reduced_to: 45 - symbol: B # 94 coordinates: [ 0.920542666041488, 0.539149244489493, 0.834102575004465 ] mass: 10.811000 reduced_to: 45 - symbol: B # 95 coordinates: [ 0.079457333958512, 0.539149244489493, 0.834102575004465 ] mass: 10.811000 reduced_to: 47 - symbol: B # 96 coordinates: [ 0.579457333958512, 0.539149244489493, 0.834102575004465 ] mass: 10.811000 reduced_to: 47 - symbol: B # 97 coordinates: [ 0.250000000000000, 0.899167504146765, 0.849745729763537 ] mass: 10.811000 reduced_to: 49 - symbol: B # 98 coordinates: [ 0.750000000000000, 0.899167504146765, 0.849745729763537 ] mass: 10.811000 reduced_to: 49 - symbol: B # 99 coordinates: [ 0.000000000000000, 0.651742698322517, 0.943729772497743 ] mass: 10.811000 reduced_to: 51 - symbol: B # 100 coordinates: [ 0.500000000000000, 0.651742698322517, 0.943729772497743 ] mass: 10.811000 reduced_to: 51 - symbol: B # 101 coordinates: [ 0.132629889461277, 0.920849730061243, 0.968685014947600 ] mass: 10.811000 reduced_to: 53 - symbol: B # 102 coordinates: [ 0.632629889461277, 0.920849730061243, 0.968685014947600 ] mass: 10.811000 reduced_to: 53 - symbol: B # 103 coordinates: [ 0.367370110538723, 0.920849730061243, 0.968685014947600 ] mass: 10.811000 reduced_to: 55 - symbol: B # 104 coordinates: [ 0.867370110538723, 0.920849730061243, 0.968685014947600 ] mass: 10.811000 reduced_to: 55 - symbol: B # 105 coordinates: [ 0.382629889461277, 0.579150269938757, 0.031314985052400 ] mass: 10.811000 reduced_to: 57 - symbol: B # 106 coordinates: [ 0.882629889461277, 0.579150269938757, 0.031314985052400 ] mass: 10.811000 reduced_to: 57 - symbol: B # 107 coordinates: [ 0.117370110538723, 0.579150269938757, 0.031314985052400 ] mass: 10.811000 reduced_to: 59 - symbol: B # 108 coordinates: [ 0.617370110538723, 0.579150269938757, 0.031314985052400 ] mass: 10.811000 reduced_to: 59 - symbol: B # 109 coordinates: [ 0.250000000000000, 0.848257301677483, 0.056270227502257 ] mass: 10.811000 reduced_to: 61 - symbol: B # 110 coordinates: [ 0.750000000000000, 0.848257301677483, 0.056270227502257 ] mass: 10.811000 reduced_to: 61 - symbol: B # 111 coordinates: [ 0.000000000000000, 0.600832495853235, 0.150254270236463 ] mass: 10.811000 reduced_to: 63 - symbol: B # 112 coordinates: [ 0.500000000000000, 0.600832495853235, 0.150254270236463 ] mass: 10.811000 reduced_to: 63 - symbol: B # 113 coordinates: [ 0.170542666041488, 0.960850755510507, 0.165897424995535 ] mass: 10.811000 reduced_to: 65 - symbol: B # 114 coordinates: [ 0.670542666041488, 0.960850755510507, 0.165897424995535 ] mass: 10.811000 reduced_to: 65 - symbol: B # 115 coordinates: [ 0.329457333958512, 0.960850755510507, 0.165897424995535 ] mass: 10.811000 reduced_to: 67 - symbol: B # 116 coordinates: [ 0.829457333958512, 0.960850755510507, 0.165897424995535 ] mass: 10.811000 reduced_to: 67 - symbol: B # 117 coordinates: [ 0.079457333958512, 0.960850755510507, 0.334102575004465 ] mass: 10.811000 reduced_to: 69 - symbol: B # 118 coordinates: [ 0.579457333958512, 0.960850755510507, 0.334102575004465 ] mass: 10.811000 reduced_to: 69 - symbol: B # 119 coordinates: [ 0.420542666041488, 0.960850755510507, 0.334102575004465 ] mass: 10.811000 reduced_to: 71 - symbol: B # 120 coordinates: [ 0.920542666041488, 0.960850755510507, 0.334102575004465 ] mass: 10.811000 reduced_to: 71 - symbol: B # 121 coordinates: [ 0.250000000000000, 0.600832495853235, 0.349745729763537 ] mass: 10.811000 reduced_to: 73 - symbol: B # 122 coordinates: [ 0.750000000000000, 0.600832495853235, 0.349745729763537 ] mass: 10.811000 reduced_to: 73 - symbol: B # 123 coordinates: [ 0.000000000000000, 0.848257301677483, 0.443729772497743 ] mass: 10.811000 reduced_to: 75 - symbol: B # 124 coordinates: [ 0.500000000000000, 0.848257301677483, 0.443729772497743 ] mass: 10.811000 reduced_to: 75 - symbol: B # 125 coordinates: [ 0.367370110538723, 0.579150269938757, 0.468685014947600 ] mass: 10.811000 reduced_to: 77 - symbol: B # 126 coordinates: [ 0.867370110538723, 0.579150269938757, 0.468685014947600 ] mass: 10.811000 reduced_to: 77 - symbol: B # 127 coordinates: [ 0.132629889461277, 0.579150269938757, 0.468685014947600 ] mass: 10.811000 reduced_to: 79 - symbol: B # 128 coordinates: [ 0.632629889461277, 0.579150269938757, 0.468685014947600 ] mass: 10.811000 reduced_to: 79nac: born_effective_charge: - # 1 (Li) - [ 1.154136938750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.351109641250001, -0.050393560000000 ] - [ 0.000000000000000, -0.084355010000000, 1.477008800000000 ] - # 2 (Li) - [ 1.154136938750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.351109641250001, 0.050393560000000 ] - [ 0.000000000000000, 0.084355010000000, 1.477008800000000 ] - # 3 (Li) - [ 1.154136938750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.351109641250001, 0.050393560000000 ] - [ 0.000000000000000, 0.084355010000000, 1.477008800000000 ] - # 4 (Li) - [ 1.154136938750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.351109641250001, -0.050393560000000 ] - [ 0.000000000000000, -0.084355010000000, 1.477008800000000 ] - # 5 (Si) - [ 0.817918108750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.994553891250000, 0.277396350000000 ] - [ 0.000000000000000, 0.250310410000000, 0.509470590000000 ] - # 6 (Si) - [ 0.817918108750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.994553891250000, -0.277396350000000 ] - [ 0.000000000000000, -0.250310410000000, 0.509470590000000 ] - # 7 (Si) - [ 0.817918108750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.994553891250000, -0.277396350000000 ] - [ 0.000000000000000, -0.250310410000000, 0.509470590000000 ] - # 8 (Si) - [ 0.817918108750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.994553891250000, 0.277396350000000 ] - [ 0.000000000000000, 0.250310410000000, 0.509470590000000 ] - # 9 (B) - [ -0.184348241250000, -0.307894380000000, 0.277235010000000 ] - [ -0.275426370000000, -0.530665838750000, -0.163780490000000 ] - [ 0.277218170000000, -0.113260040000000, -0.691279290000000 ] - # 10 (B) - [ -0.184348241250000, 0.307894380000000, -0.277235010000000 ] - [ 0.275426370000000, -0.530665838750000, -0.163780490000000 ] - [ -0.277218170000000, -0.113260040000000, -0.691279290000000 ] - # 11 (B) - [ -0.600203201250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.232014901250000, 0.225863100000000 ] - [ 0.000000000000000, 0.322735830000000, -0.776508160000000 ] - # 12 (B) - [ -0.548397661250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.604433378750000, -0.317283950000000 ] - [ 0.000000000000000, -0.455213590000000, 0.138214290000000 ] - # 13 (B) - [ -0.227378851250000, -0.006837450000000, 0.333646140000000 ] - [ -0.042637430000000, -0.455956688750000, -0.048723080000000 ] - [ 0.222661210000000, -0.029730600000000, 0.017186530000000 ] - # 14 (B) - [ -0.227378851250000, 0.006837450000000, -0.333646140000000 ] - [ 0.042637430000000, -0.455956688750000, -0.048723080000000 ] - [ -0.222661210000000, -0.029730600000000, 0.017186530000000 ] - # 15 (B) - [ -0.227378851250000, 0.006837450000000, 0.333646140000000 ] - [ 0.042637430000000, -0.455956688750000, 0.048723080000000 ] - [ 0.222661210000000, 0.029730600000000, 0.017186530000000 ] - # 16 (B) - [ -0.227378851250000, -0.006837450000000, -0.333646140000000 ] - [ -0.042637430000000, -0.455956688750000, 0.048723080000000 ] - [ -0.222661210000000, 0.029730600000000, 0.017186530000000 ] - # 17 (B) - [ -0.548397661250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.604433378750000, 0.317283950000000 ] - [ 0.000000000000000, 0.455213590000000, 0.138214290000000 ] - # 18 (B) - [ -0.600203201250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.232014901250000, -0.225863100000000 ] - [ 0.000000000000000, -0.322735830000000, -0.776508160000000 ] - # 19 (B) - [ -0.184348241250000, 0.307894380000000, 0.277235010000000 ] - [ 0.275426370000000, -0.530665838750000, 0.163780490000000 ] - [ 0.277218170000000, 0.113260040000000, -0.691279290000000 ] - # 20 (B) - [ -0.184348241250000, -0.307894380000000, -0.277235010000000 ] - [ -0.275426370000000, -0.530665838750000, 0.163780490000000 ] - [ -0.277218170000000, 0.113260040000000, -0.691279290000000 ] - # 21 (B) - [ -0.184348241250000, -0.307894380000000, -0.277235010000000 ] - [ -0.275426370000000, -0.530665838750000, 0.163780490000000 ] - [ -0.277218170000000, 0.113260040000000, -0.691279290000000 ] - # 22 (B) - [ -0.184348241250000, 0.307894380000000, 0.277235010000000 ] - [ 0.275426370000000, -0.530665838750000, 0.163780490000000 ] - [ 0.277218170000000, 0.113260040000000, -0.691279290000000 ] - # 23 (B) - [ -0.600203201250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.232014901250000, -0.225863100000000 ] - [ 0.000000000000000, -0.322735830000000, -0.776508160000000 ] - # 24 (B) - [ -0.548397661250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.604433378750000, 0.317283950000000 ] - [ 0.000000000000000, 0.455213590000000, 0.138214290000000 ] - # 25 (B) - [ -0.227378851250000, -0.006837450000000, -0.333646140000000 ] - [ -0.042637430000000, -0.455956688750000, 0.048723080000000 ] - [ -0.222661210000000, 0.029730600000000, 0.017186530000000 ] - # 26 (B) - [ -0.227378851250000, 0.006837450000000, 0.333646140000000 ] - [ 0.042637430000000, -0.455956688750000, 0.048723080000000 ] - [ 0.222661210000000, 0.029730600000000, 0.017186530000000 ] - # 27 (B) - [ -0.227378851250000, 0.006837450000000, -0.333646140000000 ] - [ 0.042637430000000, -0.455956688750000, -0.048723080000000 ] - [ -0.222661210000000, -0.029730600000000, 0.017186530000000 ] - # 28 (B) - [ -0.227378851250000, -0.006837450000000, 0.333646140000000 ] - [ -0.042637430000000, -0.455956688750000, -0.048723080000000 ] - [ 0.222661210000000, -0.029730600000000, 0.017186530000000 ] - # 29 (B) - [ -0.548397661250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.604433378750000, -0.317283950000000 ] - [ 0.000000000000000, -0.455213590000000, 0.138214290000000 ] - # 30 (B) - [ -0.600203201250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.232014901250000, 0.225863100000000 ] - [ 0.000000000000000, 0.322735830000000, -0.776508160000000 ] - # 31 (B) - [ -0.184348241250000, 0.307894380000000, -0.277235010000000 ] - [ 0.275426370000000, -0.530665838750000, -0.163780490000000 ] - [ -0.277218170000000, -0.113260040000000, -0.691279290000000 ] - # 32 (B) - [ -0.184348241250000, -0.307894380000000, 0.277235010000000 ] - [ -0.275426370000000, -0.530665838750000, -0.163780490000000 ] - [ 0.277218170000000, -0.113260040000000, -0.691279290000000 ] dielectric_constant: - [ 8.668946860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.166789860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.284735159999999 ] 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: - [ 0.0100000000000000, 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: [ 37, 38, 39, 40, 41, 42 ] - atom: 2 pair_distance: 6.07767055 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: [ 43, 44, 45, 46, 47, 48 ] - atom: 3 pair_distance: 3.39592948 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: [ 49, 50, 51, 52, 53, 54 ] - atom: 4 pair_distance: 3.39592948 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: [ 55, 56, 57, 58, 59, 60 ] - atom: 5 pair_distance: 4.51944959 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 117 pair_distance: 2.91708737 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: [ 21981, 21982, 21983, 21984, 21985, 21986 ] - atom: 118 pair_distance: 6.74147447 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: [ 21987, 21988, 21989, 21990, 21991, 21992 ] - atom: 119 pair_distance: 5.06939697 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: [ 21993, 21994, 21995, 21996, 21997, 21998 ] - atom: 120 pair_distance: 3.49867357 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: [ 21999, 22000, 22001, 22002, 22003, 22004 ] - atom: 121 pair_distance: 5.86845541 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: [ 22005, 22006, 22007, 22008, 22009, 22010 ] - atom: 122 pair_distance: 6.79549661 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: [ 22011, 22012, 22013, 22014, 22015, 22016 ] - atom: 123 pair_distance: 2.96583831 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: [ 22017, 22018, 22019, 22020, 22021, 22022 ] - atom: 124 pair_distance: 5.83046062 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: [ 22023, 22024, 22025, 22026, 22027, 22028 ] - atom: 125 pair_distance: 6.35754549 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: [ 22029, 22030, 22031, 22032, 22033, 22034 ] - atom: 126 pair_distance: 5.90056641 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: [ 22035, 22036, 22037, 22038, 22039, 22040 ] - atom: 127 pair_distance: 5.34681042 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: [ 22041, 22042, 22043, 22044, 22045, 22046 ] - atom: 128 pair_distance: 7.59408274 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: [ 22047, 22048, 22049, 22050, 22051, 22052 ]displacement_pair_info: number_of_singles: 36 number_of_pairs: 22016 duplicated_supercell_ids: # 0 means perfect supercell - 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