# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/6b18e7f9-1b1f-424a-a8aa-cb362810af2e/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 K6InTe4Cl / P6_3mc (186) / materials id 568916](https://mdr.nims.go.jp/datasets/0e79e957-e288-4574-8b33-7fee50d3e091) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.297939661739099, 0.000000000000000, 0.000000000000000 ] # a - [ -5.648969830869549, 9.784302757489826, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.025177940000001 ] # c points: - symbol: K # 1 coordinates: [ 0.124100844171101, 0.875899155828899, 0.512754564220386 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.751798311657798, 0.875899155828899, 0.512754564220386 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.956674322144266, 0.478337161072133, 0.321683707149682 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.521662838927867, 0.478337161072133, 0.321683707149682 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.875899155828899, 0.751798311657798, 0.012754564220386 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.248201688342202, 0.124100844171101, 0.012754564220386 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.521662838927867, 0.043325677855734, 0.321683707149682 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.124100844171101, 0.248201688342202, 0.512754564220386 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.875899155828899, 0.124100844171101, 0.012754564220386 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.043325677855734, 0.521662838927867, 0.821683707149682 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.478337161072133, 0.956674322144266, 0.821683707149682 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.478337161072133, 0.521662838927867, 0.821683707149682 ] mass: 39.098300 - symbol: In # 13 coordinates: [ 0.666666666666667, 0.333333333333333, 0.708464354495578 ] mass: 114.818000 - symbol: In # 14 coordinates: [ 0.333333333333333, 0.666666666666667, 0.208464354495578 ] mass: 114.818000 - symbol: Te # 15 coordinates: [ 0.396456917224026, 0.198228458612013, 0.601013085726763 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.603543082775974, 0.801771541387987, 0.101013085726763 ] mass: 127.600000 - symbol: Te # 17 coordinates: [ 0.666666666666667, 0.333333333333333, 0.056244104307794 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.801771541387987, 0.603543082775974, 0.601013085726763 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.198228458612013, 0.396456917224026, 0.101013085726763 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.333333333333333, 0.666666666666667, 0.556244104307793 ] mass: 127.600000 - symbol: Te # 21 coordinates: [ 0.198228458612013, 0.801771541387987, 0.101013085726763 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.801771541387987, 0.198228458612013, 0.601013085726763 ] mass: 127.600000 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.269537529906154 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769537529906154 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.088511713634526, 0.051102261693328, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.102204523386657, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.124607828944912 ] # c*unit_cell: lattice: - [ 11.297939661739099, 0.000000000000000, 0.000000000000000 ] # a - [ -5.648969830869549, 9.784302757489826, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.025177940000001 ] # c points: - symbol: K # 1 coordinates: [ 0.124100844171101, 0.875899155828899, 0.512754564220386 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.751798311657798, 0.875899155828899, 0.512754564220386 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.956674322144266, 0.478337161072133, 0.321683707149682 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.521662838927867, 0.478337161072133, 0.321683707149682 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.875899155828899, 0.751798311657798, 0.012754564220386 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.248201688342202, 0.124100844171101, 0.012754564220386 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.521662838927867, 0.043325677855734, 0.321683707149682 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.124100844171101, 0.248201688342202, 0.512754564220386 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.875899155828899, 0.124100844171101, 0.012754564220386 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.043325677855734, 0.521662838927867, 0.821683707149682 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.478337161072133, 0.956674322144266, 0.821683707149682 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.478337161072133, 0.521662838927867, 0.821683707149682 ] mass: 39.098300 reduced_to: 12 - symbol: In # 13 coordinates: [ 0.666666666666667, 0.333333333333333, 0.708464354495578 ] mass: 114.818000 reduced_to: 13 - symbol: In # 14 coordinates: [ 0.333333333333333, 0.666666666666667, 0.208464354495578 ] mass: 114.818000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.396456917224026, 0.198228458612013, 0.601013085726763 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.603543082775974, 0.801771541387987, 0.101013085726763 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.666666666666667, 0.333333333333333, 0.056244104307794 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.801771541387987, 0.603543082775974, 0.601013085726763 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.198228458612013, 0.396456917224026, 0.101013085726763 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.333333333333333, 0.666666666666667, 0.556244104307793 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.198228458612013, 0.801771541387987, 0.101013085726763 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.801771541387987, 0.198228458612013, 0.601013085726763 ] mass: 127.600000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.269537529906154 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769537529906154 ] mass: 35.453000 reduced_to: 24supercell: lattice: - [ 11.297939661739099, 0.000000000000000, 0.000000000000000 ] # a - [ -5.648969830869549, 9.784302757489826, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.050355880000001 ] # c points: - symbol: K # 1 coordinates: [ 0.124100844171101, 0.875899155828899, 0.256377282110193 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.124100844171101, 0.875899155828899, 0.756377282110193 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.751798311657798, 0.875899155828899, 0.256377282110193 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.751798311657798, 0.875899155828899, 0.756377282110193 ] mass: 39.098300 reduced_to: 3 - symbol: K # 5 coordinates: [ 0.956674322144266, 0.478337161072133, 0.160841853574841 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.956674322144266, 0.478337161072133, 0.660841853574841 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.521662838927867, 0.478337161072133, 0.160841853574841 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.521662838927867, 0.478337161072133, 0.660841853574841 ] mass: 39.098300 reduced_to: 7 - symbol: K # 9 coordinates: [ 0.875899155828899, 0.751798311657798, 0.006377282110193 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.875899155828899, 0.751798311657798, 0.506377282110193 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.248201688342202, 0.124100844171101, 0.006377282110193 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.248201688342202, 0.124100844171101, 0.506377282110193 ] mass: 39.098300 reduced_to: 11 - symbol: K # 13 coordinates: [ 0.521662838927867, 0.043325677855734, 0.160841853574841 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.521662838927867, 0.043325677855734, 0.660841853574841 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.124100844171101, 0.248201688342202, 0.256377282110193 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.124100844171101, 0.248201688342202, 0.756377282110193 ] mass: 39.098300 reduced_to: 15 - symbol: K # 17 coordinates: [ 0.875899155828899, 0.124100844171101, 0.006377282110193 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.875899155828899, 0.124100844171101, 0.506377282110193 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.043325677855734, 0.521662838927867, 0.410841853574841 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.043325677855734, 0.521662838927867, 0.910841853574841 ] mass: 39.098300 reduced_to: 19 - symbol: K # 21 coordinates: [ 0.478337161072133, 0.956674322144266, 0.410841853574841 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.478337161072133, 0.956674322144266, 0.910841853574841 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.478337161072133, 0.521662838927867, 0.410841853574841 ] mass: 39.098300 reduced_to: 23 - symbol: K # 24 coordinates: [ 0.478337161072133, 0.521662838927867, 0.910841853574841 ] mass: 39.098300 reduced_to: 23 - symbol: In # 25 coordinates: [ 0.666666666666667, 0.333333333333333, 0.354232177247789 ] mass: 114.818000 reduced_to: 25 - symbol: In # 26 coordinates: [ 0.666666666666667, 0.333333333333333, 0.854232177247789 ] mass: 114.818000 reduced_to: 25 - symbol: In # 27 coordinates: [ 0.333333333333333, 0.666666666666667, 0.104232177247789 ] mass: 114.818000 reduced_to: 27 - symbol: In # 28 coordinates: [ 0.333333333333333, 0.666666666666667, 0.604232177247789 ] mass: 114.818000 reduced_to: 27 - symbol: Te # 29 coordinates: [ 0.396456917224026, 0.198228458612013, 0.300506542863382 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.396456917224026, 0.198228458612013, 0.800506542863382 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 31 coordinates: [ 0.603543082775974, 0.801771541387987, 0.050506542863381 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 32 coordinates: [ 0.603543082775974, 0.801771541387987, 0.550506542863382 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.028122052153897 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.666666666666667, 0.333333333333333, 0.528122052153897 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.801771541387987, 0.603543082775974, 0.300506542863382 ] mass: 127.600000 reduced_to: 35 - symbol: Te # 36 coordinates: [ 0.801771541387987, 0.603543082775974, 0.800506542863382 ] mass: 127.600000 reduced_to: 35 - symbol: Te # 37 coordinates: [ 0.198228458612013, 0.396456917224026, 0.050506542863381 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.198228458612013, 0.396456917224026, 0.550506542863382 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.333333333333333, 0.666666666666667, 0.278122052153897 ] mass: 127.600000 reduced_to: 39 - symbol: Te # 40 coordinates: [ 0.333333333333333, 0.666666666666667, 0.778122052153897 ] mass: 127.600000 reduced_to: 39 - symbol: Te # 41 coordinates: [ 0.198228458612013, 0.801771541387987, 0.050506542863381 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.198228458612013, 0.801771541387987, 0.550506542863382 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.801771541387987, 0.198228458612013, 0.300506542863382 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 44 coordinates: [ 0.801771541387987, 0.198228458612013, 0.800506542863382 ] mass: 127.600000 reduced_to: 43 - symbol: Cl # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.134768764953077 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.634768764953077 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.384768764953077 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.884768764953077 ] mass: 35.453000 reduced_to: 47nac: born_effective_charge: - # 1 (K) - [ 1.300892687700817, 0.068495208904449, -0.092366159416866 ] - [ 0.068495208904449, 1.379984142299183, 0.053327627003340 ] - [ -0.180568798307861, 0.104251444310290, 1.121127490000000 ] - # 2 (K) - [ 1.300892687700817, -0.068495208904449, 0.092366159416866 ] - [ -0.068495208904449, 1.379984142299183, 0.053327627003340 ] - [ 0.180568798307861, 0.104251444310290, 1.121127490000000 ] - # 3 (K) - [ 1.247886576318410, 0.335723020603196, -0.209312989028851 ] - [ 0.335723020603200, 0.860227023681590, -0.120846910560693 ] - [ -0.039593710756286, -0.022859439563358, 1.141431040000000 ] - # 4 (K) - [ 1.247886576318410, -0.335723020603196, 0.209312989028851 ] - [ -0.335723020603200, 0.860227023681590, -0.120846910560693 ] - [ 0.039593710756286, -0.022859439563358, 1.141431040000000 ] - # 5 (K) - [ 1.419529869598367, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.261346960401634, 0.106655254006679 ] - [ 0.000000000000000, 0.208502888620580, 1.121127490000000 ] - # 6 (K) - [ 1.300892687700817, -0.068495208904449, -0.092366159416866 ] - [ -0.068495208904449, 1.379984142299183, -0.053327627003340 ] - [ -0.180568798307861, -0.104251444310290, 1.121127490000000 ] - # 7 (K) - [ 0.666397247363179, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.441716352636821, 0.241693821121386 ] - [ 0.000000000000000, 0.045718879126716, 1.141431040000000 ] - # 8 (K) - [ 1.419529869598367, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.261346960401634, -0.106655254006679 ] - [ 0.000000000000000, -0.208502888620580, 1.121127490000000 ] - # 9 (K) - [ 1.300892687700817, 0.068495208904449, 0.092366159416866 ] - [ 0.068495208904449, 1.379984142299183, -0.053327627003340 ] - [ 0.180568798307861, -0.104251444310290, 1.121127490000000 ] - # 10 (K) - [ 1.247886576318410, 0.335723020603196, 0.209312989028851 ] - [ 0.335723020603200, 0.860227023681590, 0.120846910560693 ] - [ 0.039593710756286, 0.022859439563358, 1.141431040000000 ] - # 11 (K) - [ 0.666397247363179, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.441716352636821, -0.241693821121386 ] - [ 0.000000000000000, -0.045718879126716, 1.141431040000000 ] - # 12 (K) - [ 1.247886576318410, -0.335723020603196, -0.209312989028851 ] - [ -0.335723020603200, 0.860227023681590, 0.120846910560693 ] - [ -0.039593710756286, 0.022859439563358, 1.141431040000000 ] - # 13 (In) - [ 1.967230880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.967230880000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.198799130000000 ] - # 14 (In) - [ 1.967230880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.967230880000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.198799130000000 ] - # 15 (Te) - [ -2.054327465281748, -0.163501832398748, -0.308025999407577 ] - [ -0.163501832398750, -1.865531811384918, -0.177838893675369 ] - [ -0.288174453220687, -0.166377598140536, -1.736336130000000 ] - # 16 (Te) - [ -2.054327465281748, -0.163501832398748, 0.308025999407577 ] - [ -0.163501832398750, -1.865531811384918, 0.177838893675369 ] - [ 0.288174453220687, 0.166377598140536, -1.736336130000000 ] - # 17 (Te) - [ -1.617734649999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.617734649999999, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.482459819999999 ] - # 18 (Te) - [ -1.771133984436504, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.148725292230163, 0.355677787350738 ] - [ 0.000000000000000, 0.332755196281071, -1.736336130000000 ] - # 19 (Te) - [ -1.771133984436504, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.148725292230163, -0.355677787350738 ] - [ 0.000000000000000, -0.332755196281071, -1.736336130000000 ] - # 20 (Te) - [ -1.617734649999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.617734649999999, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.482459819999999 ] - # 21 (Te) - [ -2.054327465281748, 0.163501832398748, -0.308025999407577 ] - [ 0.163501832398750, -1.865531811384918, 0.177838893675369 ] - [ -0.288174453220687, 0.166377598140536, -1.736336130000000 ] - # 22 (Te) - [ -2.054327465281748, 0.163501832398748, 0.308025999407577 ] - [ 0.163501832398750, -1.865531811384918, -0.177838893675369 ] - [ 0.288174453220687, -0.166377598140536, -1.736336130000000 ] - # 23 (Cl) - [ -1.653192959999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.653192960000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.295006510000000 ] - # 24 (Cl) - [ -1.653192959999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.653192960000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.295006510000000 ] dielectric_constant: - [ 4.368569219999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.368569219999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.485342410000000 ] 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 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 25, 26, 27, 28, 29, 30 ] - 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[ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4901, 4902, 4903, 4904 ] - atom: 33 pair_distance: 6.74372234 displacements: - [ 0.0057560396427905, 0.0000000000000000, 0.0081772860797837 ] - [ -0.0057560396427905, 0.0000000000000000, -0.0081772860797837 ] displacement_ids: [ 4905, 4906 ] - atom: 34 pair_distance: 9.07786284 displacements: - [ 0.0057560396427905, 0.0000000000000000, 0.0081772860797837 ] - [ -0.0057560396427905, 0.0000000000000000, -0.0081772860797837 ] displacement_ids: [ 4907, 4908 ] - atom: 39 pair_distance: 6.91677831 displacements: - [ 0.0057560396427905, 0.0000000000000000, 0.0081772860797837 ] - [ -0.0057560396427905, 0.0000000000000000, -0.0081772860797837 ] displacement_ids: [ 4909, 4910 ] - atom: 40 pair_distance: 8.67845034 displacements: - [ 0.0057560396427905, 0.0000000000000000, 0.0081772860797837 ] - [ -0.0057560396427905, 0.0000000000000000, -0.0081772860797837 ] displacement_ids: [ 4911, 4912 ] - atom: 45 pair_distance: 0.00000000 displacements: - [ 0.0057560396427905, 0.0000000000000000, 0.0081772860797837 ] - [ -0.0057560396427905, 0.0000000000000000, -0.0081772860797837 ] displacement_ids: [ 4913, 4914 ] - atom: 46 pair_distance: 8.02517794 displacements: - [ 0.0057560396427905, 0.0000000000000000, 0.0081772860797837 ] - [ -0.0057560396427905, 0.0000000000000000, -0.0081772860797837 ] displacement_ids: [ 4915, 4916 ] - atom: 47 pair_distance: 4.01258897 displacements: - [ 0.0057560396427905, 0.0000000000000000, 0.0081772860797837 ] - [ -0.0057560396427905, 0.0000000000000000, -0.0081772860797837 ] displacement_ids: [ 4917, 4918 ] - atom: 48 pair_distance: 4.01258897 displacements: - [ 0.0057560396427905, 0.0000000000000000, 0.0081772860797837 ] - [ -0.0057560396427905, 0.0000000000000000, -0.0081772860797837 ] displacement_ids: [ 4919, 4920 ]displacement_pair_info: number_of_singles: 24 number_of_pairs: 4896 duplicated_supercell_ids: # 0 means perfect supercell - [ 937, 49 ] - [ 1225, 50 ] - [ 1513, 53 ] - [ 1681, 54 ] - [ 938, 337 ] - [ 1226, 338 ] - [ 1514, 341 ] - [ 1682, 342 ] - [ 941, 621 ] - [ 1229, 622 ] - [ 1517, 625 ] - [ 1685, 626 ] - [ 942, 789 ] - [ 1230, 790 ] - [ 1518, 793 ] - [ 1686, 794 ] - [ 1849, 169 ] - [ 2137, 170 ] - [ 2425, 173 ] - [ 2497, 174 ] - [ 1850, 457 ] - [ 2138, 458 ] - [ 2426, 461 ] - [ 2498, 462 ] - [ 1853, 681 ] - [ 2141, 682 ] - [ 2427, 683 ] - [ 2499, 684 ] - [ 1854, 849 ] - [ 2142, 850 ] - [ 2428, 851 ] - [ 2500, 852 ] - [ 2569, 193 ] - [ 2857, 194 ] - [ 3145, 197 ] - [ 3313, 198 ] - [ 2570, 481 ] - [ 2858, 482 ] - [ 3146, 485 ] - [ 3314, 486 ] - [ 2573, 697 ] - [ 2861, 698 ] - [ 3149, 701 ] - [ 3317, 702 ] - [ 2574, 865 ] - [ 2862, 866 ] - [ 3150, 869 ] - [ 3318, 870 ] - [ 3481, 217 ] - [ 3769, 218 ] - [ 4057, 221 ] - [ 4129, 222 ] - [ 3482, 505 ] - [ 3770, 506 ] - [ 4058, 509 ] - [ 4130, 510 ] - [ 3485, 721 ] - [ 3773, 722 ] - [ 4059, 723 ] - [ 4131, 724 ] - [ 3486, 889 ] - [ 3774, 890 ] - [ 4060, 891 ] - 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[ 4100, 3427 ] - [ 4172, 3428 ] - [ 4369, 2833 ] - [ 4657, 2834 ] - [ 4817, 2837 ] - [ 4889, 2838 ] - [ 4370, 3121 ] - [ 4658, 3122 ] - [ 4818, 3125 ] - [ 4890, 3126 ] - [ 4373, 3297 ] - [ 4661, 3298 ] - [ 4819, 3299 ] - [ 4891, 3300 ] - [ 4374, 3465 ] - [ 4662, 3466 ] - [ 4820, 3467 ] - [ 4892, 3468 ] - [ 4393, 3745 ] - [ 4681, 3746 ] - [ 4394, 4033 ] - [ 4682, 4034 ] - [ 314, 0 ] - [ 26, 0 ] - [ 770, 0 ] - [ 602, 0 ] - [ 313, 0 ] - [ 25, 0 ] - [ 769, 0 ] - [ 601, 0 ] - [ 318, 0 ] - [ 30, 0 ] - [ 772, 0 ] - [ 604, 0 ] - [ 317, 0 ] - [ 29, 0 ] - [ 771, 0 ] - [ 603, 0 ] - [ 1250, 0 ] - [ 962, 0 ] - [ 1702, 0 ] - [ 1534, 0 ] - [ 1249, 0 ] - [ 961, 0 ] - [ 1701, 0 ] - [ 1533, 0 ] - [ 1254, 0 ] - [ 966, 0 ] - [ 1704, 0 ] - [ 1536, 0 ] - [ 1253, 0 ] - [ 965, 0 ] - [ 1703, 0 ] - [ 1535, 0 ] - [ 2282, 0 ] - [ 1994, 0 ] - [ 2281, 0 ] - [ 1993, 0 ] - [ 3026, 0 ] - [ 2738, 0 ] - [ 3410, 0 ] - [ 3242, 0 ] - [ 3025, 0 ] - [ 2737, 0 ] - [ 3409, 0 ] - [ 3241, 0 ] - [ 3030, 0 ] - [ 2742, 0 ] - [ 3412, 0 ] - 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