# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/e36cc37c-d5fe-4742-8ab1-01683ceb1a0d/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 K3Zn2F7 / I4/mmm (139) / materials id 3125](https://mdr.nims.go.jp/datasets/badfb2fe-1942-4560-9805-7840f9740126) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.037422595000000, 2.037422595000000, 10.604738180000000 ] # a - [ 2.037422595000000, -2.037422595000000, 10.604738180000000 ] # b - [ 2.037422595000000, 2.037422595000000, -10.604738180000000 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.905207078061138, 0.405207078061138, 0.500000000000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.405207078061138, 0.905207078061138, 0.500000000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.094792921938862, 0.594792921938862, 0.500000000000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.594792921938862, 0.094792921938862, 0.500000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.191284665848334, 0.191284665848334, 0.000000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.808715334151666, 0.808715334151666, 0.000000000000000 ] mass: 18.998403 - symbol: K # 8 coordinates: [ 0.315709408101952, 0.315709408101952, 0.000000000000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.684290591898048, 0.684290591898048, 0.000000000000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: Zn # 11 coordinates: [ 0.096393316772188, 0.096393316772188, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.903606683227812, 0.903606683227812, 0.000000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.245408096104873, 0.047148735924756 ] # a* - [ 0.245408096104873, 0.000000000000000, 0.047148735924756 ] # b* - [ 0.245408096104873, 0.245408096104873, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.074845190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.074845190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.209476360000000 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.405207078061138 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.405207078061138 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.094792921938862 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.094792921938862 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.191284665848334 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.308715334151666 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.905207078061138 ] mass: 18.998403 reduced_to: 2 - symbol: F # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.905207078061138 ] mass: 18.998403 reduced_to: 3 - symbol: F # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.594792921938862 ] mass: 18.998403 reduced_to: 4 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.594792921938862 ] mass: 18.998403 reduced_to: 5 - symbol: F # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.691284665848334 ] mass: 18.998403 reduced_to: 6 - symbol: F # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.808715334151666 ] mass: 18.998403 reduced_to: 7 - symbol: K # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.315709408101952 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.184290591898048 ] mass: 39.098300 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.815709408101952 ] mass: 39.098300 reduced_to: 15 - symbol: K # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.684290591898048 ] mass: 39.098300 reduced_to: 16 - symbol: K # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: Zn # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.096393316772188 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.403606683227812 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.596393316772188 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.903606683227812 ] mass: 65.380000 reduced_to: 22supercell: lattice: - [ 8.149690379999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.149690379999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.209476360000000 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.405207078061138 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.405207078061138 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.405207078061138 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.405207078061138 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.405207078061138 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.405207078061138 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.405207078061138 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.405207078061138 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.094792921938862 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.094792921938862 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.094792921938862 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.094792921938862 ] mass: 18.998403 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.094792921938862 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.094792921938862 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.094792921938862 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.094792921938862 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.191284665848334 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.191284665848334 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.191284665848334 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.191284665848334 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.308715334151666 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.308715334151666 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.308715334151666 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.308715334151666 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.905207078061138 ] mass: 18.998403 reduced_to: 5 - symbol: F # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.905207078061138 ] mass: 18.998403 reduced_to: 5 - symbol: F # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.905207078061138 ] mass: 18.998403 reduced_to: 5 - symbol: F # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.905207078061138 ] mass: 18.998403 reduced_to: 5 - symbol: F # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.905207078061138 ] mass: 18.998403 reduced_to: 9 - symbol: F # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.905207078061138 ] mass: 18.998403 reduced_to: 9 - 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symbol: F # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.594792921938862 ] mass: 18.998403 reduced_to: 17 - symbol: F # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.691284665848334 ] mass: 18.998403 reduced_to: 21 - symbol: F # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.691284665848334 ] mass: 18.998403 reduced_to: 21 - symbol: F # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.691284665848334 ] mass: 18.998403 reduced_to: 21 - symbol: F # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.691284665848334 ] mass: 18.998403 reduced_to: 21 - symbol: F # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.808715334151666 ] mass: 18.998403 reduced_to: 25 - symbol: F # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.808715334151666 ] mass: 18.998403 reduced_to: 25 - symbol: F # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.808715334151666 ] mass: 18.998403 reduced_to: 25 - symbol: F # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.808715334151666 ] mass: 18.998403 reduced_to: 25 - symbol: K # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.315709408101952 ] mass: 39.098300 reduced_to: 57 - symbol: K # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.315709408101952 ] mass: 39.098300 reduced_to: 57 - symbol: K # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.315709408101952 ] mass: 39.098300 reduced_to: 57 - symbol: K # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.315709408101952 ] mass: 39.098300 reduced_to: 57 - symbol: K # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.184290591898048 ] mass: 39.098300 reduced_to: 61 - symbol: K # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.184290591898048 ] mass: 39.098300 reduced_to: 61 - symbol: K # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.184290591898048 ] mass: 39.098300 reduced_to: 61 - symbol: K # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.184290591898048 ] mass: 39.098300 reduced_to: 61 - symbol: K # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.815709408101952 ] mass: 39.098300 reduced_to: 57 - symbol: K # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.815709408101952 ] mass: 39.098300 reduced_to: 57 - symbol: K # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.815709408101952 ] mass: 39.098300 reduced_to: 57 - symbol: K # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.815709408101952 ] mass: 39.098300 reduced_to: 57 - symbol: K # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.684290591898048 ] mass: 39.098300 reduced_to: 61 - symbol: K # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.684290591898048 ] mass: 39.098300 reduced_to: 61 - symbol: K # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.684290591898048 ] mass: 39.098300 reduced_to: 61 - symbol: K # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.684290591898048 ] mass: 39.098300 reduced_to: 61 - symbol: K # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: Zn # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.096393316772188 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.096393316772188 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.096393316772188 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.096393316772188 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.403606683227812 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.403606683227812 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.403606683227812 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.403606683227812 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.596393316772188 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.596393316772188 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.596393316772188 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.596393316772188 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.903606683227812 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.903606683227812 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.903606683227812 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.903606683227812 ] mass: 65.380000 reduced_to: 85nac: born_effective_charge: - # 1 (F) - [ -0.899263909999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.899263909999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.588663910000000 ] - # 2 (F) - [ -1.695415380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.917608590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.847215930000000 ] - # 3 (F) - [ -0.917608590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.695415380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.847215930000000 ] - # 4 (F) - [ -1.695415380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.917608590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.847215930000000 ] - # 5 (F) - [ -0.917608590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.695415380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.847215930000000 ] - # 6 (F) - [ -0.978847909999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.978847909999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.437792089999999 ] - # 7 (F) - [ -0.978847909999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.978847909999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.437792089999999 ] - # 8 (K) - [ 1.155978009999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.155978009999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.254894150000000 ] - # 9 (K) - [ 1.155978009999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.155978009999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.254894150000000 ] - # 10 (K) - [ 1.201608330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.201608330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.118636890000001 ] - # 11 (Zn) - [ 2.284721660000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.284721660000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.112343310000001 ] - # 12 (Zn) - [ 2.284721660000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.284721660000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.112343310000001 ] dielectric_constant: - [ 2.282231870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.282231870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.252574210000000 ] 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: - [ 0.0033761928708765, 0.0033761928708765, 0.0087865034796150 ] - [ -0.0033761928708765, -0.0033761928708765, -0.0087865034796150 ] displacement_ids: [ 27, 28 ] - atom: 2 pair_distance: 4.07484519 displacements: - [ 0.0033761928708765, 0.0033761928708765, 0.0087865034796150 ] - [ -0.0033761928708765, -0.0033761928708765, -0.0087865034796150 ] displacement_ids: [ 29, 30 ] - atom: 3 pair_distance: 4.07484519 displacements: - [ 0.0033761928708765, 0.0033761928708765, 0.0087865034796150 ] - [ -0.0033761928708765, -0.0033761928708765, -0.0087865034796150 ] displacement_ids: [ 31, 32 ] - atom: 4 pair_distance: 5.76270133 displacements: - [ 0.0033761928708765, 0.0033761928708765, 0.0087865034796150 ] - [ -0.0033761928708765, -0.0033761928708765, -0.0087865034796150 ] displacement_ids: [ 33, 34 ] - atom: 5 pair_distance: 8.83243336 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 94 pair_distance: 11.51074079 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1927, 1928, 1929, 1930 ] - atom: 95 pair_distance: 10.76535138 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1931, 1932, 1933, 1934 ] - atom: 96 pair_distance: 11.51074079 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1935, 1936, 1937, 1938 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_id: 9 paired_with: - atom: 1 pair_distance: 8.83243336 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1939, 1940, 1941, 1942 ] - atom: 2 pair_distance: 9.72708808 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1943, 1944, 1945, 1946 ] - atom: 5 pair_distance: 0.00000000 displacements: - [ 0.0033761928708765, 0.0033761928708765, 0.0087865034796150 ] - [ -0.0033761928708765, -0.0033761928708765, -0.0087865034796150 ] displacement_ids: [ 1947, 1948 ] - atom: 6 pair_distance: 4.07484519 displacements: - [ 0.0033761928708765, 0.0033761928708765, 0.0087865034796150 ] - [ -0.0033761928708765, -0.0033761928708765, -0.0087865034796150 ] displacement_ids: [ 1949, 1950 ] - atom: 7 pair_distance: 4.07484519 displacements: - [ 0.0033761928708765, 0.0033761928708765, 0.0087865034796150 ] - [ -0.0033761928708765, -0.0033761928708765, -0.0087865034796150 ] displacement_ids: [ 1951, 1952 ] - atom: 8 pair_distance: 5.76270133 displacements: - [ 0.0033761928708765, 0.0033761928708765, 0.0087865034796150 ] - [ -0.0033761928708765, -0.0033761928708765, -0.0087865034796150 ] displacement_ids: [ 1953, 1954 ] - atom: 9 pair_distance: 2.88135067 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: [ 1955, 1956, 1957, 1958, 1959, 1960 ] - 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[ -0.0033761928708765, -0.0033761928708765, -0.0087865034796150 ] displacement_ids: [ 1971, 1972 ] - atom: 20 pair_distance: 8.74952102 displacements: - [ 0.0033761928708765, 0.0033761928708765, 0.0087865034796150 ] - [ -0.0033761928708765, -0.0033761928708765, -0.0087865034796150 ] displacement_ids: [ 1973, 1974 ] - atom: 21 pair_distance: 4.97364197 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1975, 1976, 1977, 1978 ] - atom: 22 pair_distance: 6.42973388 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1979, 1980, 1981, 1982 ] - atom: 25 pair_distance: 2.88780439 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1983, 1984, 1985, 1986 ] - atom: 27 pair_distance: 4.99437459 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1987, 1988, 1989, 1990 ] - atom: 29 pair_distance: 2.86238261 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1991, 1992, 1993, 1994 ] - atom: 31 pair_distance: 4.97971862 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1995, 1996, 1997, 1998 ] - atom: 33 pair_distance: 10.98920623 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: [ 1999, 2000, 2001, 2002, 2003, 2004 ] - atom: 37 pair_distance: 10.60473818 displacements: - [ 0.0033761928708765, 0.0033761928708765, 0.0087865034796150 ] - [ -0.0033761928708765, -0.0033761928708765, -0.0087865034796150 ] displacement_ids: [ 2005, 2006 ] - atom: 38 pair_distance: 11.36067054 displacements: - [ 0.0033761928708765, 0.0033761928708765, 0.0087865034796150 ] - [ -0.0033761928708765, -0.0033761928708765, -0.0087865034796150 ] displacement_ids: [ 2007, 2008 ] - atom: 39 pair_distance: 11.36067054 displacements: - [ 0.0033761928708765, 0.0033761928708765, 0.0087865034796150 ] - [ -0.0033761928708765, -0.0033761928708765, -0.0087865034796150 ] displacement_ids: [ 2009, 2010 ] - atom: 40 pair_distance: 12.06934955 displacements: - [ 0.0033761928708765, 0.0033761928708765, 0.0087865034796150 ] - [ -0.0033761928708765, -0.0033761928708765, -0.0087865034796150 ] displacement_ids: [ 2011, 2012 ] - atom: 41 pair_distance: 4.02101647 displacements: - [ 0.0033761928708765, 0.0033761928708765, 0.0087865034796150 ] - [ -0.0033761928708765, -0.0033761928708765, -0.0087865034796150 ] displacement_ids: [ 2013, 2014 ] - atom: 42 pair_distance: 5.72476522 displacements: - [ 0.0033761928708765, 0.0033761928708765, 0.0087865034796150 ] - [ -0.0033761928708765, -0.0033761928708765, -0.0087865034796150 ] displacement_ids: [ 2015, 2016 ] - atom: 43 pair_distance: 5.72476522 displacements: - [ 0.0033761928708765, 0.0033761928708765, 0.0087865034796150 ] - [ -0.0033761928708765, -0.0033761928708765, -0.0087865034796150 ] displacement_ids: [ 2017, 2018 ] - atom: 44 pair_distance: 7.02689833 displacements: - [ 0.0033761928708765, 0.0033761928708765, 0.0087865034796150 ] - [ -0.0033761928708765, -0.0033761928708765, -0.0087865034796150 ] displacement_ids: [ 2019, 2020 ] - atom: 45 pair_distance: 4.94679241 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: [ 2021, 2022, 2023, 2024, 2025, 2026 ] - atom: 49 pair_distance: 6.40049409 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - 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atom: 80 pair_distance: 10.31926499 displacements: - [ 0.0035867998940217, 0.0000000000000000, 0.0093346058577878 ] - [ -0.0035867998940217, 0.0000000000000000, -0.0093346058577878 ] displacement_ids: [ 5541, 5542 ] - atom: 81 pair_distance: 0.00000000 displacements: - [ 0.0035867998940217, 0.0000000000000000, 0.0093346058577878 ] - [ -0.0035867998940217, 0.0000000000000000, -0.0093346058577878 ] displacement_ids: [ 5543, 5544 ] - atom: 82 pair_distance: 4.07484519 displacements: - [ 0.0033761928708765, 0.0033761928708765, 0.0087865034796150 ] - [ -0.0033761928708765, -0.0033761928708765, -0.0087865034796150 ] displacement_ids: [ 5545, 5546 ] - atom: 84 pair_distance: 5.76270133 displacements: - [ 0.0035867998940217, 0.0000000000000000, 0.0093346058577878 ] - [ -0.0035867998940217, 0.0000000000000000, -0.0093346058577878 ] displacement_ids: [ 5547, 5548 ] - atom: 85 pair_distance: 7.12448473 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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