# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/1e247a57-7cb9-4a23-b97b-26b650744aed/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 Lu3O2F5 / Pnma (62) / materials id 17673](https://mdr.nims.go.jp/datasets/dbbfa0cf-91ff-4118-bf55-668f31ba1442) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"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: - [ 5.449080400000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Lu # 80 coordinates: [ 0.762435565873966, 0.250000000000000, 0.521599264413123 ] mass: 174.966800 reduced_to: 79nac: born_effective_charge: - # 1 (O) - [ -2.575951690000000, -0.179117320000000, -0.127621980000000 ] - [ -0.187471780000000, -2.054623889999999, 0.059238850000000 ] - [ -0.170459710000000, 0.047765810000000, -1.782949487999999 ] - # 2 (O) - [ -2.575951690000000, 0.179117320000000, 0.127621980000000 ] - [ 0.187471780000000, -2.054623889999999, 0.059238850000000 ] - [ 0.170459710000000, 0.047765810000000, -1.782949487999999 ] - # 3 (O) - [ -2.575951690000000, 0.179117320000000, -0.127621980000000 ] - [ 0.187471780000000, -2.054623889999999, -0.059238850000000 ] - [ -0.170459710000000, -0.047765810000000, -1.782949487999999 ] - # 4 (O) - [ -2.575951690000000, -0.179117320000000, -0.127621980000000 ] - [ -0.187471780000000, -2.054623889999999, 0.059238850000000 ] - [ -0.170459710000000, 0.047765810000000, -1.782949487999999 ] - # 5 (O) - [ -2.575951690000000, -0.179117320000000, 0.127621980000000 ] - [ -0.187471780000000, -2.054623889999999, -0.059238850000000 ] - [ 0.170459710000000, -0.047765810000000, -1.782949487999999 ] - # 6 (O) - [ -2.575951690000000, 0.179117320000000, 0.127621980000000 ] - [ 0.187471780000000, -2.054623889999999, 0.059238850000000 ] - [ 0.170459710000000, 0.047765810000000, -1.782949487999999 ] - # 7 (O) - [ -2.575951690000000, 0.179117320000000, -0.127621980000000 ] - [ 0.187471780000000, -2.054623889999999, -0.059238850000000 ] - [ -0.170459710000000, -0.047765810000000, -1.782949487999999 ] - # 8 (O) - [ -2.575951690000000, -0.179117320000000, 0.127621980000000 ] - [ -0.187471780000000, -2.054623889999999, -0.059238850000000 ] - [ 0.170459710000000, -0.047765810000000, -1.782949487999999 ] - # 9 (F) - [ -1.295068980000000, 0.113691010000000, 0.474513040000000 ] - [ 0.082800120000000, -0.991680400000000, 0.191316830000000 ] - [ 0.467787950000000, 0.225942660000000, -1.657631527999999 ] - # 10 (F) - [ -1.295068980000000, 0.113691010000000, -0.474513040000000 ] - [ 0.082800120000000, -0.991680400000000, -0.191316830000000 ] - [ -0.467787950000000, -0.225942660000000, -1.657631527999999 ] - # 11 (F) - [ -1.295068980000000, -0.113691010000000, -0.474513040000000 ] - [ -0.082800120000000, -0.991680400000000, 0.191316830000000 ] - [ -0.467787950000000, 0.225942660000000, -1.657631527999999 ] - # 12 (F) - [ -1.295068980000000, -0.113691010000000, 0.474513040000000 ] - [ -0.082800120000000, -0.991680400000000, -0.191316830000000 ] - [ 0.467787950000000, -0.225942660000000, -1.657631527999999 ] - # 13 (F) - [ -1.295068980000000, -0.113691010000000, 0.474513040000000 ] - [ -0.082800120000000, -0.991680400000000, -0.191316830000000 ] - [ 0.467787950000000, -0.225942660000000, -1.657631527999999 ] - # 14 (F) - [ -1.299578020000000, 0.000000000000000, -0.435818150000000 ] - [ 0.000000000000000, -0.988640780000000, 0.000000000000000 ] - [ -0.354378630000000, 0.000000000000000, -1.652048637999999 ] - # 15 (F) - [ -1.295068980000000, -0.113691010000000, -0.474513040000000 ] - [ -0.082800120000000, -0.991680400000000, 0.191316830000000 ] - [ -0.467787950000000, 0.225942660000000, -1.657631527999999 ] - # 16 (F) - [ -1.295068980000000, 0.113691010000000, -0.474513040000000 ] - [ 0.082800120000000, -0.991680400000000, -0.191316830000000 ] - [ -0.467787950000000, -0.225942660000000, -1.657631527999999 ] - # 17 (F) - [ -1.295068980000000, 0.113691010000000, 0.474513040000000 ] - [ 0.082800120000000, -0.991680400000000, 0.191316830000000 ] - [ 0.467787950000000, 0.225942660000000, -1.657631527999999 ] - # 18 (F) - [ -1.299578020000000, 0.000000000000000, -0.435818150000000 ] - [ 0.000000000000000, -0.988640780000000, 0.000000000000000 ] - [ -0.354378630000000, 0.000000000000000, -1.652048637999999 ] - # 19 (F) - [ -1.299578020000000, 0.000000000000000, 0.435818150000000 ] - [ 0.000000000000000, -0.988640780000000, 0.000000000000000 ] - [ 0.354378630000000, 0.000000000000000, -1.652048637999999 ] - # 20 (F) - [ -1.299578020000000, 0.000000000000000, 0.435818150000000 ] - [ 0.000000000000000, -0.988640780000000, 0.000000000000000 ] - [ 0.354378630000000, 0.000000000000000, -1.652048637999999 ] - # 21 (F) - [ -1.110586220000000, -0.045635540000000, 0.313227860000000 ] - [ -0.071609270000000, -1.687502240000000, -0.405618530000000 ] - [ 0.238149350000000, -0.343808390000000, -1.104571037999999 ] - # 22 (F) - [ -1.110586220000000, -0.045635540000000, -0.313227860000000 ] - [ -0.071609270000000, -1.687502240000000, 0.405618530000000 ] - [ -0.238149350000000, 0.343808390000000, -1.104571037999999 ] - # 23 (F) - [ -1.110586220000000, 0.045635540000000, -0.313227860000000 ] - [ 0.071609270000000, -1.687502240000000, -0.405618530000000 ] - [ -0.238149350000000, -0.343808390000000, -1.104571037999999 ] - # 24 (F) - [ -1.110586220000000, 0.045635540000000, 0.313227860000000 ] - [ 0.071609270000000, -1.687502240000000, 0.405618530000000 ] - [ 0.238149350000000, 0.343808390000000, -1.104571037999999 ] - # 25 (F) - [ -1.110586220000000, -0.045635540000000, 0.313227860000000 ] - [ -0.071609270000000, -1.687502240000000, -0.405618530000000 ] - [ 0.238149350000000, -0.343808390000000, -1.104571037999999 ] - # 26 (F) - [ -1.110586220000000, -0.045635540000000, -0.313227860000000 ] - [ -0.071609270000000, -1.687502240000000, 0.405618530000000 ] - [ -0.238149350000000, 0.343808390000000, -1.104571037999999 ] - # 27 (F) - [ -1.110586220000000, 0.045635540000000, -0.313227860000000 ] - [ 0.071609270000000, -1.687502240000000, -0.405618530000000 ] - [ -0.238149350000000, -0.343808390000000, -1.104571037999999 ] - # 28 (F) - [ -1.110586220000000, 0.045635540000000, 0.313227860000000 ] - [ 0.071609270000000, -1.687502240000000, 0.405618530000000 ] - [ 0.238149350000000, 0.343808390000000, -1.104571037999999 ] - # 29 (Lu) - [ 3.749964020000000, -0.060287300000000, 0.015032080000000 ] - [ -0.100356130000000, 3.592927630000000, -0.305974310000000 ] - [ 0.240330010000000, -0.206675050000000, 3.654206302000000 ] - # 30 (Lu) - [ 3.749964020000000, -0.060287300000000, -0.015032080000000 ] - [ -0.100356130000000, 3.592927630000000, 0.305974310000000 ] - [ -0.240330010000000, 0.206675050000000, 3.654206302000000 ] - # 31 (Lu) - [ 3.749964020000000, 0.060287300000000, -0.015032080000000 ] - [ 0.100356130000000, 3.592927630000000, -0.305974310000000 ] - [ -0.240330010000000, -0.206675050000000, 3.654206302000000 ] - # 32 (Lu) - [ 3.749964020000000, 0.060287300000000, 0.015032080000000 ] - [ 0.100356130000000, 3.592927630000000, 0.305974310000000 ] - [ 0.240330010000000, 0.206675050000000, 3.654206302000000 ] - # 33 (Lu) - [ 3.749964020000000, -0.060287300000000, 0.015032080000000 ] - [ -0.100356130000000, 3.592927630000000, -0.305974310000000 ] - [ 0.240330010000000, -0.206675050000000, 3.654206302000000 ] - # 34 (Lu) - [ 3.749964020000000, -0.060287300000000, -0.015032080000000 ] - [ -0.100356130000000, 3.592927630000000, 0.305974310000000 ] - [ -0.240330010000000, 0.206675050000000, 3.654206302000000 ] - # 35 (Lu) - [ 3.749964020000000, 0.060287300000000, -0.015032080000000 ] - [ 0.100356130000000, 3.592927630000000, -0.305974310000000 ] - [ -0.240330010000000, -0.206675050000000, 3.654206302000000 ] - # 36 (Lu) - [ 3.749964020000000, 0.060287300000000, 0.015032080000000 ] - [ 0.100356130000000, 3.592927630000000, 0.305974310000000 ] - [ 0.240330010000000, 0.206675050000000, 3.654206302000000 ] - # 37 (Lu) - [ 3.762863760000001, 0.000000000000000, 0.018660210000000 ] - [ 0.000000000000000, 3.270398580000000, 0.000000000000000 ] - [ 0.255192610000000, 0.000000000000000, 3.433940142000001 ] - # 38 (Lu) - [ 3.762863760000001, 0.000000000000000, -0.018660210000000 ] - [ 0.000000000000000, 3.270398580000000, 0.000000000000000 ] - [ -0.255192610000000, 0.000000000000000, 3.433940142000001 ] - # 39 (Lu) - [ 3.762863760000001, 0.000000000000000, -0.018660210000000 ] - [ 0.000000000000000, 3.270398580000000, 0.000000000000000 ] - [ -0.255192610000000, 0.000000000000000, 3.433940142000001 ] - # 40 (Lu) - [ 3.762863760000001, 0.000000000000000, 0.018660210000000 ] - [ 0.000000000000000, 3.270398580000000, 0.000000000000000 ] - [ 0.255192610000000, 0.000000000000000, 3.433940142000001 ] dielectric_constant: - [ 3.172866390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.015333880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.002026940000000 ] 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: 5.18131586 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: 9.01292778 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: 9.01292778 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: 2.70749669 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: [ 61, 62, 63, 64, 65, 66 ] - atom: 6 pair_distance: 5.84607324 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: [ 67, 68, 69, 70, 71, 72 ] - atom: 7 pair_distance: 6.00640854 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: [ 73, 74, 75, 76, 77, 78 ] - atom: 8 pair_distance: 6.42484075 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: [ 79, 80, 81, 82, 83, 84 ] - atom: 9 pair_distance: 2.77039419 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: [ 85, 86, 87, 88, 89, 90 ] - atom: 10 pair_distance: 5.41474680 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: [ 91, 92, 93, 94, 95, 96 ] - atom: 11 pair_distance: 3.87370911 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: [ 97, 98, 99, 100, 101, 102 ] - atom: 12 pair_distance: 6.05392610 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: [ 103, 104, 105, 106, 107, 108 ] - atom: 13 pair_distance: 8.59142459 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: [ 109, 110, 111, 112, 113, 114 ] - atom: 14 pair_distance: 8.88899385 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: [ 115, 116, 117, 118, 119, 120 ] - atom: 15 pair_distance: 6.59524331 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: [ 121, 122, 123, 124, 125, 126 ] - atom: 16 pair_distance: 6.59524331 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: [ 127, 128, 129, 130, 131, 132 ] - atom: 17 pair_distance: 5.06252867 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: [ 133, 134, 135, 136, 137, 138 ] - atom: 18 pair_distance: 6.77031405 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: [ 139, 140, 141, 142, 143, 144 ] - atom: 19 pair_distance: 2.91214397 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: [ 145, 146, 147, 148, 149, 150 ] - atom: 20 pair_distance: 3.88827220 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: [ 151, 152, 153, 154, 155, 156 ] - atom: 21 pair_distance: 7.77317670 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: [ 157, 158, 159, 160, 161, 162 ] - atom: 22 pair_distance: 9.26454893 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: [ 163, 164, 165, 166, 167, 168 ] - atom: 23 pair_distance: 4.43362174 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 ] - 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