# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/329efcd7-f5e1-435d-99e6-9bf149cd8877/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 TiSn9O20 / C2/m (12) / materials id 766163](https://mdr.nims.go.jp/datasets/0f925e0a-be02-4003-82b7-7e9388286cb3) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.217221180027009, -3.360943015000000, 0.000000000000000 ] # a - 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symbol: O # 78 coordinates: [ 0.837828281717484, 0.750000000000000, 0.145549789354092 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.898944171670661, 0.097137137557319, 0.405447610162740 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.898944171670661, 0.597137137557319, 0.405447610162740 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.500000000000000, 0.100875390621510, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 82 coordinates: [ 0.500000000000000, 0.600875390621510, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 83 coordinates: [ 0.101055828329339, 0.402862862442680, 0.594552389837260 ] mass: 15.999400 reduced_to: 43 - symbol: O # 84 coordinates: [ 0.101055828329339, 0.902862862442680, 0.594552389837260 ] mass: 15.999400 reduced_to: 43 - symbol: O # 85 coordinates: [ 0.500000000000000, 0.399124609378490, 0.000000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.899124609378490, 0.000000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 87 coordinates: [ 0.162171718282516, 0.250000000000000, 0.854450210645908 ] mass: 15.999400 reduced_to: 47 - symbol: O # 88 coordinates: [ 0.162171718282516, 0.750000000000000, 0.854450210645908 ] mass: 15.999400 reduced_to: 47 - symbol: O # 89 coordinates: [ 0.443916436139314, 0.250000000000000, 0.754214074562981 ] mass: 15.999400 reduced_to: 49 - symbol: O # 90 coordinates: [ 0.443916436139314, 0.750000000000000, 0.754214074562981 ] mass: 15.999400 reduced_to: 49 - symbol: O # 91 coordinates: [ 0.132254863906604, 0.000000000000000, 0.942909891754256 ] mass: 15.999400 reduced_to: 51 - symbol: O # 92 coordinates: [ 0.132254863906604, 0.500000000000000, 0.942909891754256 ] mass: 15.999400 reduced_to: 51 - symbol: O # 93 coordinates: [ 0.240159057685139, 0.250000000000000, 0.544672274401490 ] mass: 15.999400 reduced_to: 53 - symbol: O # 94 coordinates: [ 0.240159057685139, 0.750000000000000, 0.544672274401490 ] mass: 15.999400 reduced_to: 53 - symbol: O # 95 coordinates: [ 0.038040125172491, 0.250000000000000, 0.343411892650044 ] mass: 15.999400 reduced_to: 55 - symbol: O # 96 coordinates: [ 0.038040125172491, 0.750000000000000, 0.343411892650044 ] mass: 15.999400 reduced_to: 55 - symbol: O # 97 coordinates: [ 0.101055828329339, 0.097137137557319, 0.594552389837260 ] mass: 15.999400 reduced_to: 57 - symbol: O # 98 coordinates: [ 0.101055828329339, 0.597137137557319, 0.594552389837260 ] mass: 15.999400 reduced_to: 57 - symbol: O # 99 coordinates: [ 0.300231891045394, 0.097022769615818, 0.802863974692498 ] mass: 15.999400 reduced_to: 59 - symbol: O # 100 coordinates: [ 0.300231891045394, 0.597022769615818, 0.802863974692498 ] mass: 15.999400 reduced_to: 59 - symbol: O # 101 coordinates: [ 0.199768108954606, 0.347022769615818, 0.197136025307502 ] mass: 15.999400 reduced_to: 61 - symbol: O # 102 coordinates: [ 0.199768108954606, 0.847022769615818, 0.197136025307502 ] mass: 15.999400 reduced_to: 61 - symbol: O # 103 coordinates: [ 0.398944171670661, 0.152862862442680, 0.405447610162740 ] mass: 15.999400 reduced_to: 63 - symbol: O # 104 coordinates: [ 0.398944171670661, 0.652862862442680, 0.405447610162740 ] mass: 15.999400 reduced_to: 63 - symbol: O # 105 coordinates: [ 0.300231891045394, 0.402977230384182, 0.802863974692498 ] mass: 15.999400 reduced_to: 65 - symbol: O # 106 coordinates: [ 0.300231891045394, 0.902977230384182, 0.802863974692498 ] mass: 15.999400 reduced_to: 65 - symbol: O # 107 coordinates: [ 0.199768108954606, 0.152977230384182, 0.197136025307502 ] mass: 15.999400 reduced_to: 67 - symbol: O # 108 coordinates: [ 0.199768108954606, 0.652977230384182, 0.197136025307502 ] mass: 15.999400 reduced_to: 67 - symbol: O # 109 coordinates: [ 0.461959874827509, 0.000000000000000, 0.656588107349956 ] mass: 15.999400 reduced_to: 69 - symbol: O # 110 coordinates: [ 0.461959874827509, 0.500000000000000, 0.656588107349956 ] mass: 15.999400 reduced_to: 69 - symbol: O # 111 coordinates: [ 0.367745136093396, 0.250000000000000, 0.057090108245744 ] mass: 15.999400 reduced_to: 71 - symbol: O # 112 coordinates: [ 0.367745136093396, 0.750000000000000, 0.057090108245744 ] mass: 15.999400 reduced_to: 71 - symbol: O # 113 coordinates: [ 0.259840942314861, 0.000000000000000, 0.455327725598510 ] mass: 15.999400 reduced_to: 73 - symbol: O # 114 coordinates: [ 0.259840942314861, 0.500000000000000, 0.455327725598510 ] mass: 15.999400 reduced_to: 73 - symbol: O # 115 coordinates: [ 0.056083563860686, 0.000000000000000, 0.245785925437020 ] mass: 15.999400 reduced_to: 75 - symbol: O # 116 coordinates: [ 0.056083563860686, 0.500000000000000, 0.245785925437020 ] mass: 15.999400 reduced_to: 75 - symbol: O # 117 coordinates: [ 0.337828281717484, 0.000000000000000, 0.145549789354092 ] mass: 15.999400 reduced_to: 77 - symbol: O # 118 coordinates: [ 0.337828281717484, 0.500000000000000, 0.145549789354092 ] mass: 15.999400 reduced_to: 77 - symbol: O # 119 coordinates: [ 0.398944171670661, 0.347137137557320, 0.405447610162740 ] mass: 15.999400 reduced_to: 79 - symbol: O # 120 coordinates: [ 0.398944171670661, 0.847137137557320, 0.405447610162740 ] mass: 15.999400 reduced_to: 79nac: born_effective_charge: - # 1 (Ti) - [ 6.157988680333335, 0.000000000000000, 0.739818630000000 ] - [ 0.000000000000000, 6.319752768333333, 0.000000000000000 ] - [ 0.674782061333333, 0.000000000000000, 5.194363060333333 ] - # 2 (Sn) - [ 4.207516350333333, 0.000000000000000, 0.207099810000000 ] - [ 0.000000000000000, 3.693958138333333, 0.000000000000000 ] - [ -0.262365098666667, 0.000000000000000, 5.222080630333333 ] - # 3 (Sn) - [ 4.630182160333334, 0.000000000000000, 0.676137330000000 ] - [ 0.000000000000000, 4.480826058333332, 0.000000000000000 ] - [ 0.701668111333333, 0.000000000000000, 3.652883460333332 ] - # 4 (Sn) - [ 4.281744050333334, 0.000000000000000, 0.345588540000000 ] - [ 0.000000000000000, 4.542351078333334, 0.000000000000000 ] - [ 0.354570511333333, 0.000000000000000, 3.839929410333333 ] - # 5 (Sn) - [ 4.401885680333334, 0.000000000000000, -0.084479410000000 ] - [ 0.000000000000000, 4.120724188333333, 0.000000000000000 ] - [ -0.096120318666667, 0.000000000000000, 4.448770170333334 ] - # 6 (Sn) - [ 4.800433080333334, 0.000000000000000, -0.284172430000000 ] - [ 0.000000000000000, 3.731089718333333, 0.000000000000000 ] - [ -0.045007258666667, 0.000000000000000, 4.622720550333334 ] - # 7 (Sn) - [ 4.800433080333334, 0.000000000000000, -0.284172430000000 ] - [ 0.000000000000000, 3.731089718333333, 0.000000000000000 ] - [ -0.045007258666667, 0.000000000000000, 4.622720550333334 ] - # 8 (Sn) - [ 4.401885680333334, 0.000000000000000, -0.084479410000000 ] - [ 0.000000000000000, 4.120724188333333, 0.000000000000000 ] - [ -0.096120318666667, 0.000000000000000, 4.448770170333334 ] - # 9 (Sn) - [ 4.281744050333334, 0.000000000000000, 0.345588540000000 ] - [ 0.000000000000000, 4.542351078333334, 0.000000000000000 ] - [ 0.354570511333333, 0.000000000000000, 3.839929410333333 ] - # 10 (Sn) - [ 4.630182160333334, 0.000000000000000, 0.676137330000000 ] - [ 0.000000000000000, 4.480826058333332, 0.000000000000000 ] - [ 0.701668111333333, 0.000000000000000, 3.652883460333332 ] - # 11 (O) - [ -1.872179629666667, 0.000000000000000, -0.312439820000000 ] - [ 0.000000000000000, -4.172207071666667, 0.000000000000000 ] - [ -0.311407458666667, 0.000000000000000, -1.420066439666666 ] - # 12 (O) - [ -1.993123459666667, 0.040951230000000, -0.360098630000000 ] - [ 0.006940960000000, -2.756948151666667, -0.016002090000000 ] - [ -0.348863858666667, 0.007880390000000, -1.592109839666666 ] - # 13 (O) - [ -1.872179629666667, 0.000000000000000, -0.312439820000000 ] - [ 0.000000000000000, -4.172207071666667, 0.000000000000000 ] - [ -0.311407458666667, 0.000000000000000, -1.420066439666666 ] - # 14 (O) - [ -2.435316529666667, 0.000000000000000, 0.207398740000000 ] - [ 0.000000000000000, -1.375815081666667, 0.000000000000000 ] - [ 0.234402501333333, 0.000000000000000, -2.601207479666666 ] - # 15 (O) - [ -2.378231669666667, 0.000000000000000, -0.370043400000000 ] - [ 0.000000000000000, -1.286458401666667, 0.000000000000000 ] - [ -0.310392728666667, 0.000000000000000, -3.676187259666666 ] - # 16 (O) - [ -3.577142929666667, 0.000000000000000, 0.493027680000000 ] - [ 0.000000000000000, -1.297418821666667, 0.000000000000000 ] - [ 0.444614481333333, 0.000000000000000, -2.451429609666667 ] - # 17 (O) - [ -2.385345539666667, 0.000000000000000, 0.186477120000000 ] - [ 0.000000000000000, -1.318130641666667, 0.000000000000000 ] - [ 0.145290251333333, 0.000000000000000, -2.702168119666667 ] - # 18 (O) - [ -2.316650649666667, 0.000000000000000, 0.210193970000000 ] - [ 0.000000000000000, -1.378494311666667, 0.000000000000000 ] - [ 0.227548061333333, 0.000000000000000, -2.687386569666667 ] - # 19 (O) - [ -1.993123459666667, -0.040951230000000, -0.360098630000000 ] - [ -0.006940960000000, -2.756948151666667, 0.016002090000000 ] - [ -0.348863858666667, -0.007880390000000, -1.592109839666666 ] - # 20 (O) - [ -2.172941809666667, -0.125705660000000, -0.410475140000000 ] - [ -0.051593970000000, -2.769712931666668, -0.019800880000000 ] - [ -0.426823458666667, -0.043430970000000, -1.524930139666667 ] - # 21 (O) - [ -2.172941809666667, 0.125705660000000, -0.410475140000000 ] - [ 0.051593970000000, -2.769712931666668, 0.019800880000000 ] - [ -0.426823458666667, 0.043430970000000, -1.524930139666667 ] - # 22 (O) - [ -1.993123459666667, -0.040951230000000, -0.360098630000000 ] - [ -0.006940960000000, -2.756948151666667, 0.016002090000000 ] - [ -0.348863858666667, -0.007880390000000, -1.592109839666666 ] - # 23 (O) - [ -2.172941809666667, 0.125705660000000, -0.410475140000000 ] - [ 0.051593970000000, -2.769712931666668, 0.019800880000000 ] - [ -0.426823458666667, 0.043430970000000, -1.524930139666667 ] - # 24 (O) - [ -2.172941809666667, -0.125705660000000, -0.410475140000000 ] - [ -0.051593970000000, -2.769712931666668, -0.019800880000000 ] - [ -0.426823458666667, -0.043430970000000, -1.524930139666667 ] - # 25 (O) - [ -2.316650649666667, 0.000000000000000, 0.210193970000000 ] - [ 0.000000000000000, -1.378494311666667, 0.000000000000000 ] - [ 0.227548061333333, 0.000000000000000, -2.687386569666667 ] - # 26 (O) - [ -3.577142929666667, 0.000000000000000, 0.493027680000000 ] - [ 0.000000000000000, -1.297418821666667, 0.000000000000000 ] - [ 0.444614481333333, 0.000000000000000, -2.451429609666667 ] - # 27 (O) - [ -2.385345539666667, 0.000000000000000, 0.186477120000000 ] - [ 0.000000000000000, -1.318130641666667, 0.000000000000000 ] - [ 0.145290251333333, 0.000000000000000, -2.702168119666667 ] - # 28 (O) - [ -2.378231669666667, 0.000000000000000, -0.370043400000000 ] - [ 0.000000000000000, -1.286458401666667, 0.000000000000000 ] - [ -0.310392728666667, 0.000000000000000, -3.676187259666666 ] - # 29 (O) - [ -2.435316529666667, 0.000000000000000, 0.207398740000000 ] - [ 0.000000000000000, -1.375815081666667, 0.000000000000000 ] - [ 0.234402501333333, 0.000000000000000, -2.601207479666666 ] - # 30 (O) - [ -1.993123459666667, 0.040951230000000, -0.360098630000000 ] - [ 0.006940960000000, -2.756948151666667, -0.016002090000000 ] - [ -0.348863858666667, 0.007880390000000, -1.592109839666666 ] dielectric_constant: - [ 4.989097060000000, 0.000000000000000, 0.201507120000000 ] - [ 0.000000000000000, 4.810175480000000, 0.000000000000000 ] - [ 0.201502160000000, 0.000000000000000, 4.746880850000000 ] 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: - [ 0.0073177238723398, 0.0068154909821808, 0.0000000000000000 ] - [ -0.0073177238723398, -0.0068154909821808, 0.0000000000000000 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 85, 86, 87, 88 ] - atom: 2 pair_distance: 6.72188603 displacements: - [ 0.0073177238723398, 0.0068154909821808, 0.0000000000000000 ] - [ -0.0073177238723398, -0.0068154909821808, 0.0000000000000000 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 89, 90, 91, 92 ] - atom: 3 pair_distance: 7.96142070 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 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 93, 94, 95, 96, 97, 98 ] - atom: 5 pair_distance: 3.72235551 displacements: - [ 0.0073177238723398, 0.0068154909821808, 0.0000000000000000 ] - [ -0.0073177238723398, -0.0068154909821808, 0.0000000000000000 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 99, 100, 101, 102 ] - atom: 6 pair_distance: 7.68372841 displacements: - [ 0.0073177238723398, 0.0068154909821808, 0.0000000000000000 ] - [ -0.0073177238723398, -0.0068154909821808, 0.0000000000000000 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 103, 104, 105, 106 ] - atom: 7 pair_distance: 3.15607420 displacements: - [ 0.0073177238723398, 0.0068154909821808, 0.0000000000000000 ] - [ -0.0073177238723398, -0.0068154909821808, 0.0000000000000000 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 107, 108, 109, 110 ] - atom: 8 pair_distance: 7.42593807 displacements: - [ 0.0073177238723398, 0.0068154909821808, 0.0000000000000000 ] - [ -0.0073177238723398, -0.0068154909821808, 0.0000000000000000 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 111, 112, 113, 114 ] - atom: 9 pair_distance: 6.37773017 displacements: - [ 0.0073177238723398, 0.0068154909821808, 0.0000000000000000 ] - [ -0.0073177238723398, -0.0068154909821808, 0.0000000000000000 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 115, 116, 117, 118 ] - atom: 10 pair_distance: 9.26602363 displacements: - [ 0.0073177238723398, 0.0068154909821808, 0.0000000000000000 ] - [ -0.0073177238723398, -0.0068154909821808, 0.0000000000000000 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 119, 120, 121, 122 ] - atom: 11 pair_distance: 3.70959281 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 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 123, 124, 125, 126, 127, 128 ] - atom: 13 pair_distance: 3.70705752 displacements: - [ 0.0073177238723398, 0.0068154909821808, 0.0000000000000000 ] - [ -0.0073177238723398, -0.0068154909821808, 0.0000000000000000 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 129, 130, 131, 132 ] - atom: 14 pair_distance: 7.67632902 displacements: - [ 0.0073177238723398, 0.0068154909821808, 0.0000000000000000 ] - [ -0.0073177238723398, -0.0068154909821808, 0.0000000000000000 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 133, 134, 135, 136 ] - atom: 15 pair_distance: 5.85159519 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 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 137, 138, 139, 140, 141, 142 ] - atom: 17 pair_distance: 5.86941680 displacements: - 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atom: 117 pair_distance: 4.95078856 displacements: - [ 0.0073177238723398, 0.0068154909821808, 0.0000000000000000 ] - [ -0.0073177238723398, -0.0068154909821808, 0.0000000000000000 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 1997, 1998, 1999, 2000 ] - atom: 118 pair_distance: 8.34829678 displacements: - [ 0.0073177238723398, 0.0068154909821808, 0.0000000000000000 ] - [ -0.0073177238723398, -0.0068154909821808, 0.0000000000000000 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 2001, 2002, 2003, 2004 ]- atom: 1 displacement: [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_id: 6 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0073177238723398, 0.0068154909821808, 0.0000000000000000 ] - [ -0.0073177238723398, -0.0068154909821808, 0.0000000000000000 ] - 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atom: 113 pair_distance: 6.68286141 displacements: - [ 0.0073177238723398, 0.0068154909821808, 0.0000000000000000 ] - [ -0.0073177238723398, -0.0068154909821808, 0.0000000000000000 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 14221, 14222, 14223, 14224 ] - atom: 114 pair_distance: 9.47862798 displacements: - [ 0.0073177238723398, 0.0068154909821808, 0.0000000000000000 ] - [ -0.0073177238723398, -0.0068154909821808, 0.0000000000000000 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 14225, 14226, 14227, 14228 ] - atom: 115 pair_distance: 3.72426860 displacements: - [ 0.0073177238723398, 0.0068154909821808, 0.0000000000000000 ] - [ -0.0073177238723398, -0.0068154909821808, 0.0000000000000000 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 14229, 14230, 14231, 14232 ] - 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atom: 41 pair_distance: 5.99943347 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 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 14385, 14386, 14387, 14388, 14389, 14390 ] - atom: 42 pair_distance: 4.21443798 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 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 14391, 14392, 14393, 14394, 14395, 14396 ] - 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atom: 47 pair_distance: 3.78774180 displacements: - [ 0.0073177238723398, 0.0068154909821808, 0.0000000000000000 ] - [ -0.0073177238723398, -0.0068154909821808, 0.0000000000000000 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 14409, 14410, 14411, 14412 ] - atom: 48 pair_distance: 7.71561661 displacements: - [ 0.0073177238723398, 0.0068154909821808, 0.0000000000000000 ] - [ -0.0073177238723398, -0.0068154909821808, 0.0000000000000000 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 14413, 14414, 14415, 14416 ] - atom: 49 pair_distance: 3.90162018 displacements: - [ 0.0073177238723398, 0.0068154909821808, 0.0000000000000000 ] - [ -0.0073177238723398, -0.0068154909821808, 0.0000000000000000 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 14417, 14418, 14419, 14420 ] - 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atom: 47 pair_distance: 3.78774180 displacements: - [ 0.0073177238723398, 0.0068154909821808, 0.0000000000000000 ] - [ -0.0073177238723398, -0.0068154909821808, 0.0000000000000000 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 16249, 16250, 16251, 16252 ] - atom: 48 pair_distance: 7.71561661 displacements: - [ 0.0073177238723398, 0.0068154909821808, 0.0000000000000000 ] - [ -0.0073177238723398, -0.0068154909821808, 0.0000000000000000 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 16253, 16254, 16255, 16256 ] - atom: 49 pair_distance: 3.90162018 displacements: - [ 0.0073177238723398, 0.0068154909821808, 0.0000000000000000 ] - [ -0.0073177238723398, -0.0068154909821808, 0.0000000000000000 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 16257, 16258, 16259, 16260 ] - 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atom: 115 pair_distance: 6.72728988 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 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 44289, 44290, 44291, 44292, 44293, 44294 ] - atom: 116 pair_distance: 5.26507532 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 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 44295, 44296, 44297, 44298, 44299, 44300 ] - atom: 117 pair_distance: 8.61683490 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 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 44301, 44302, 44303, 44304, 44305, 44306 ] - atom: 118 pair_distance: 7.53089853 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 ] - [ -0.0004189554701854, 0.0000000000000000, 0.0099912199612461 ] - [ 0.0004189554701854, 0.0000000000000000, -0.0099912199612461 ] displacement_ids: [ 44307, 44308, 44309, 44310, 44311, 44312 ] - 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