# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/e04499ab-914a-4b0a-ba9a-f0ad5eafff7a/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 Zn2Ge3O8 / P4_332 (212) / materials id 27843](https://mdr.nims.go.jp/datasets/5612bc13-3dbc-4de8-bd04-1f55f4067e37) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4_332" number: 212 Hall_symbol: "P 4acd 2ab 3"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, 1 ]primitive_cell: lattice: - 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[ -0.006253480000000, -2.098282220769232, 0.030012460000000 ] - [ -0.030012460000000, -0.006253480000000, -2.098282220769232 ] - # 3 (O) - [ -2.098282220769232, 0.030012460000000, -0.006253480000000 ] - [ -0.006253480000000, -2.098282220769232, -0.030012460000000 ] - [ 0.030012460000000, 0.006253480000000, -2.098282220769232 ] - # 4 (O) - [ -2.098282220769232, -0.030012460000000, -0.006253480000000 ] - [ 0.006253480000000, -2.098282220769232, 0.030012460000000 ] - [ 0.030012460000000, -0.006253480000000, -2.098282220769232 ] - # 5 (O) - [ -2.098282220769232, -0.006253480000000, 0.030012460000000 ] - [ 0.030012460000000, -2.098282220769232, 0.006253480000000 ] - [ -0.006253480000000, -0.030012460000000, -2.098282220769232 ] - # 6 (O) - [ -2.098282220769232, 0.006253480000000, 0.030012460000000 ] - [ -0.030012460000000, -2.098282220769232, -0.006253480000000 ] - [ -0.006253480000000, 0.030012460000000, -2.098282220769232 ] - # 7 (O) - [ -2.098282220769232, -0.006253480000000, -0.030012460000000 ] - [ 0.030012460000000, -2.098282220769232, -0.006253480000000 ] - [ 0.006253480000000, 0.030012460000000, -2.098282220769232 ] - # 8 (O) - [ -2.098282220769232, -0.030012460000000, 0.006253480000000 ] - [ 0.006253480000000, -2.098282220769232, -0.030012460000000 ] - [ -0.030012460000000, 0.006253480000000, -2.098282220769232 ] - # 9 (O) - [ -2.292046660769230, -0.048239150000000, -0.255256010000000 ] - [ 0.053902970000000, -2.219885210769232, 0.241055170000000 ] - [ -0.321061600000000, 0.202634810000000, -1.320675280769231 ] - # 10 (O) - [ -2.292046660769230, 0.048239150000000, 0.255256010000000 ] - [ -0.053902970000000, -2.219885210769232, 0.241055170000000 ] - [ 0.321061600000000, 0.202634810000000, -1.320675280769231 ] - # 11 (O) - [ -2.219885210769232, 0.241055170000000, 0.053902970000000 ] - [ 0.202634810000000, -1.320675280769231, -0.321061600000000 ] - [ -0.048239150000000, -0.255256010000000, -2.292046660769230 ] - # 12 (O) - [ -2.219885210769232, -0.241055170000000, 0.053902970000000 ] - [ -0.202634810000000, -1.320675280769231, 0.321061600000000 ] - [ -0.048239150000000, 0.255256010000000, -2.292046660769230 ] - # 13 (O) - [ -1.320675280769231, -0.321061600000000, 0.202634810000000 ] - [ -0.255256010000000, -2.292046660769230, -0.048239150000000 ] - [ 0.241055170000000, 0.053902970000000, -2.219885210769232 ] - # 14 (O) - [ -1.320675280769231, -0.321061600000000, -0.202634810000000 ] - [ -0.255256010000000, -2.292046660769230, 0.048239150000000 ] - [ -0.241055170000000, -0.053902970000000, -2.219885210769232 ] - # 15 (O) - [ -2.292046660769230, -0.255256010000000, 0.048239150000000 ] - [ -0.321061600000000, -1.320675280769231, -0.202634810000000 ] - [ -0.053902970000000, -0.241055170000000, -2.219885210769232 ] - # 16 (O) - [ -2.292046660769230, 0.255256010000000, -0.048239150000000 ] - [ 0.321061600000000, -1.320675280769231, -0.202634810000000 ] - [ 0.053902970000000, -0.241055170000000, -2.219885210769232 ] - # 17 (O) - [ -2.292046660769230, 0.255256010000000, 0.048239150000000 ] - [ 0.321061600000000, -1.320675280769231, 0.202634810000000 ] - [ -0.053902970000000, 0.241055170000000, -2.219885210769232 ] - # 18 (O) - [ -1.320675280769231, -0.202634810000000, 0.321061600000000 ] - [ -0.241055170000000, -2.219885210769232, 0.053902970000000 ] - [ 0.255256010000000, -0.048239150000000, -2.292046660769230 ] - # 19 (O) - [ -2.219885210769232, -0.053902970000000, 0.241055170000000 ] - [ 0.048239150000000, -2.292046660769230, 0.255256010000000 ] - [ 0.202634810000000, 0.321061600000000, -1.320675280769231 ] - # 20 (O) - [ -2.219885210769232, 0.053902970000000, -0.241055170000000 ] - [ -0.048239150000000, -2.292046660769230, 0.255256010000000 ] - [ -0.202634810000000, 0.321061600000000, -1.320675280769231 ] - # 21 (O) - [ -2.292046660769230, -0.255256010000000, -0.048239150000000 ] - [ -0.321061600000000, -1.320675280769231, 0.202634810000000 ] - [ 0.053902970000000, 0.241055170000000, -2.219885210769232 ] - # 22 (O) - [ -2.292046660769230, 0.048239150000000, -0.255256010000000 ] - [ -0.053902970000000, -2.219885210769232, -0.241055170000000 ] - [ -0.321061600000000, -0.202634810000000, -1.320675280769231 ] - # 23 (O) - [ -2.292046660769230, -0.048239150000000, 0.255256010000000 ] - [ 0.053902970000000, -2.219885210769232, -0.241055170000000 ] - [ 0.321061600000000, -0.202634810000000, -1.320675280769231 ] - # 24 (O) - [ -2.219885210769232, 0.241055170000000, -0.053902970000000 ] - [ 0.202634810000000, -1.320675280769231, 0.321061600000000 ] - [ 0.048239150000000, 0.255256010000000, -2.292046660769230 ] - # 25 (O) - [ -2.219885210769232, -0.241055170000000, -0.053902970000000 ] - [ -0.202634810000000, -1.320675280769231, -0.321061600000000 ] - [ 0.048239150000000, -0.255256010000000, -2.292046660769230 ] - # 26 (O) - [ -1.320675280769231, 0.321061600000000, -0.202634810000000 ] - [ 0.255256010000000, -2.292046660769230, -0.048239150000000 ] - [ -0.241055170000000, 0.053902970000000, -2.219885210769232 ] - # 27 (O) - [ -1.320675280769231, 0.321061600000000, 0.202634810000000 ] - [ 0.255256010000000, -2.292046660769230, 0.048239150000000 ] - [ 0.241055170000000, -0.053902970000000, -2.219885210769232 ] - # 28 (O) - [ -2.219885210769232, 0.053902970000000, 0.241055170000000 ] - [ -0.048239150000000, -2.292046660769230, -0.255256010000000 ] - [ 0.202634810000000, -0.321061600000000, -1.320675280769231 ] - # 29 (O) - [ -1.320675280769231, 0.202634810000000, -0.321061600000000 ] - [ 0.241055170000000, -2.219885210769232, 0.053902970000000 ] - [ -0.255256010000000, -0.048239150000000, -2.292046660769230 ] - # 30 (O) - [ -1.320675280769231, 0.202634810000000, 0.321061600000000 ] - [ 0.241055170000000, -2.219885210769232, -0.053902970000000 ] - [ 0.255256010000000, 0.048239150000000, -2.292046660769230 ] - # 31 (O) - [ -2.219885210769232, -0.053902970000000, -0.241055170000000 ] - [ 0.048239150000000, -2.292046660769230, -0.255256010000000 ] - [ -0.202634810000000, -0.321061600000000, -1.320675280769231 ] - # 32 (O) - [ -1.320675280769231, -0.202634810000000, -0.321061600000000 ] - [ -0.241055170000000, -2.219885210769232, -0.053902970000000 ] - [ -0.255256010000000, 0.048239150000000, -2.292046660769230 ] - # 33 (Zn) - [ 2.269908109230770, -0.017083220000000, -0.199635710000000 ] - [ -0.199635710000000, 2.269908109230770, -0.017083220000000 ] - [ -0.017083220000000, -0.199635710000000, 2.269908109230770 ] - # 34 (Zn) - [ 2.269908109230770, 0.199635710000000, -0.017083220000000 ] - [ 0.017083220000000, 2.269908109230770, 0.199635710000000 ] - [ -0.199635710000000, 0.017083220000000, 2.269908109230770 ] - # 35 (Zn) - [ 2.269908109230770, 0.199635710000000, 0.017083220000000 ] - [ 0.017083220000000, 2.269908109230770, -0.199635710000000 ] - [ 0.199635710000000, -0.017083220000000, 2.269908109230770 ] - # 36 (Zn) - [ 2.269908109230770, -0.199635710000000, 0.017083220000000 ] - [ -0.017083220000000, 2.269908109230770, 0.199635710000000 ] - [ 0.199635710000000, 0.017083220000000, 2.269908109230770 ] - # 37 (Zn) - [ 2.269908109230770, 0.017083220000000, 0.199635710000000 ] - [ 0.199635710000000, 2.269908109230770, -0.017083220000000 ] - [ 0.017083220000000, -0.199635710000000, 2.269908109230770 ] - # 38 (Zn) - [ 2.269908109230770, -0.017083220000000, 0.199635710000000 ] - [ -0.199635710000000, 2.269908109230770, 0.017083220000000 ] - [ 0.017083220000000, 0.199635710000000, 2.269908109230770 ] - # 39 (Zn) - [ 2.269908109230770, 0.017083220000000, -0.199635710000000 ] - [ 0.199635710000000, 2.269908109230770, 0.017083220000000 ] - [ -0.017083220000000, 0.199635710000000, 2.269908109230770 ] - # 40 (Zn) - [ 2.269908109230770, -0.199635710000000, -0.017083220000000 ] - [ -0.017083220000000, 2.269908109230770, -0.199635710000000 ] - [ -0.199635710000000, -0.017083220000000, 2.269908109230770 ] - # 41 (Ge) - [ 3.798302989230767, -0.005779700000000, -0.005779700000000 ] - [ 0.188176790000000, 3.761829769230770, 0.520507610000000 ] - [ 0.188176790000000, 0.520507610000000, 3.761829769230770 ] - # 42 (Ge) - [ 3.761829769230770, -0.188176790000000, -0.520507610000000 ] - [ 0.005779700000000, 3.798302989230767, -0.005779700000000 ] - [ -0.520507610000000, 0.188176790000000, 3.761829769230770 ] - # 43 (Ge) - [ 3.761829769230770, -0.520507610000000, -0.188176790000000 ] - [ -0.520507610000000, 3.761829769230770, 0.188176790000000 ] - [ 0.005779700000000, -0.005779700000000, 3.798302989230767 ] - # 44 (Ge) - [ 3.761829769230770, 0.520507610000000, -0.188176790000000 ] - [ 0.520507610000000, 3.761829769230770, -0.188176790000000 ] - [ 0.005779700000000, 0.005779700000000, 3.798302989230767 ] - # 45 (Ge) - [ 3.761829769230770, -0.188176790000000, 0.520507610000000 ] - [ 0.005779700000000, 3.798302989230767, 0.005779700000000 ] - [ 0.520507610000000, -0.188176790000000, 3.761829769230770 ] - # 46 (Ge) - [ 3.761829769230770, 0.188176790000000, 0.520507610000000 ] - [ -0.005779700000000, 3.798302989230767, -0.005779700000000 ] - [ 0.520507610000000, 0.188176790000000, 3.761829769230770 ] - # 47 (Ge) - [ 3.761829769230770, 0.188176790000000, -0.520507610000000 ] - [ -0.005779700000000, 3.798302989230767, 0.005779700000000 ] - [ -0.520507610000000, -0.188176790000000, 3.761829769230770 ] - # 48 (Ge) - [ 3.761829769230770, -0.520507610000000, 0.188176790000000 ] - [ -0.520507610000000, 3.761829769230770, -0.188176790000000 ] - [ -0.005779700000000, 0.005779700000000, 3.798302989230767 ] - # 49 (Ge) - [ 3.761829769230770, 0.520507610000000, 0.188176790000000 ] - [ 0.520507610000000, 3.761829769230770, 0.188176790000000 ] - [ -0.005779700000000, -0.005779700000000, 3.798302989230767 ] - # 50 (Ge) - [ 3.798302989230767, 0.005779700000000, -0.005779700000000 ] - [ -0.188176790000000, 3.761829769230770, -0.520507610000000 ] - [ 0.188176790000000, -0.520507610000000, 3.761829769230770 ] - # 51 (Ge) - [ 3.798302989230767, -0.005779700000000, 0.005779700000000 ] - [ 0.188176790000000, 3.761829769230770, -0.520507610000000 ] - [ -0.188176790000000, -0.520507610000000, 3.761829769230770 ] - # 52 (Ge) - [ 3.798302989230767, 0.005779700000000, 0.005779700000000 ] - [ -0.188176790000000, 3.761829769230770, 0.520507610000000 ] - [ -0.188176790000000, 0.520507610000000, 3.761829769230770 ] dielectric_constant: - [ 4.080902069999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.080902069999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.080902069999998 ] 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: [ 15, 16, 17, 18, 19, 20 ] - atom: 2 pair_distance: 2.92149075 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: [ 21, 22, 23, 24, 25, 26 ] - atom: 3 pair_distance: 2.92149075 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: [ 27, 28, 29, 30, 31, 32 ] - atom: 4 pair_distance: 2.92149075 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: [ 33, 34, 35, 36, 37, 38 ] - atom: 5 pair_distance: 5.05551698 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: [ 39, 40, 41, 42, 43, 44 ] - atom: 6 pair_distance: 5.05551698 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: [ 45, 46, 47, 48, 49, 50 ] - atom: 7 pair_distance: 5.05551698 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: [ 51, 52, 53, 54, 55, 56 ] - atom: 8 pair_distance: 6.76061080 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: [ 57, 58, 59, 60, 61, 62 ] - atom: 9 pair_distance: 3.14096508 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: [ 63, 64, 65, 66, 67, 68 ] - atom: 10 pair_distance: 2.50480696 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: [ 69, 70, 71, 72, 73, 74 ] - atom: 11 pair_distance: 3.14096508 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: [ 75, 76, 77, 78, 79, 80 ] - atom: 12 pair_distance: 5.08923103 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: [ 81, 82, 83, 84, 85, 86 ] - atom: 13 pair_distance: 3.14096508 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: [ 87, 88, 89, 90, 91, 92 ] - atom: 14 pair_distance: 5.62881678 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: [ 93, 94, 95, 96, 97, 98 ] - atom: 15 pair_distance: 3.81424427 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: [ 99, 100, 101, 102, 103, 104 ] - atom: 16 pair_distance: 2.73413087 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: [ 105, 106, 107, 108, 109, 110 ] - atom: 17 pair_distance: 5.10631074 displacements: - 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[ -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: [ 4359, 4360, 4361, 4362, 4363, 4364 ] - atom: 50 pair_distance: 5.07737433 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: [ 4365, 4366, 4367, 4368, 4369, 4370 ] - atom: 51 pair_distance: 5.07737433 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: [ 4371, 4372, 4373, 4374, 4375, 4376 ] - atom: 52 pair_distance: 4.98552886 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: [ 4377, 4378, 4379, 4380, 4381, 4382 ]displacement_pair_info: number_of_singles: 14 number_of_pairs: 4368 duplicated_supercell_ids: # 0 means perfect supercell - [ 639, 63 ] - [ 951, 64 ] - [ 1263, 65 ] - [ 1575, 66 ] - [ 1887, 67 ] - [ 2199, 68 ] - [ 640, 375 ] - [ 952, 376 ] - [ 1264, 377 ] - [ 1576, 378 ] - [ 1888, 379 ] - [ 2200, 380 ] - [ 2511, 207 ] - [ 2823, 208 ] - [ 2512, 519 ] - [ 2824, 520 ] - [ 3759, 255 ] - [ 4071, 256 ] - [ 3135, 257 ] - [ 3447, 258 ] - [ 3760, 567 ] - [ 4072, 568 ] - [ 3136, 569 ] - [ 3448, 570 ] - [ 2559, 831 ] - [ 2871, 832 ] - [ 2560, 1143 ] - [ 2872, 1144 ] - [ 2561, 1455 ] - [ 2873, 1456 ] - [ 2562, 1767 ] - [ 2874, 1768 ] - [ 2563, 2079 ] - [ 2875, 2080 ] - [ 2564, 2391 ] - [ 2876, 2392 ] - [ 3807, 879 ] - [ 4119, 880 ] - [ 3183, 881 ] - [ 3495, 882 ] - [ 3808, 1191 ] - [ 4120, 1192 ] - [ 3184, 1193 ] - [ 3496, 1194 ] - [ 3809, 1503 ] - [ 4121, 1504 ] - [ 3185, 1505 ] - [ 3497, 1506 ] - [ 3810, 1815 ] - [ 4122, 1816 ] - [ 3186, 1817 ] - [ 3498, 1818 ] - [ 3811, 2127 ] - [ 4123, 2128 ] - [ 3187, 2129 ] - [ 3499, 2130 ] - [ 3812, 2439 ] - [ 4124, 2440 ] - [ 3188, 2441 ] - [ 3500, 2442 ] - [ 3951, 2751 ] - [ 4263, 2752 ] - 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