# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/f2cdb604-ec57-4e10-8997-26661c7ea5d4/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 HgI2 / P4_2/nmc (137) / materials id 568742](https://mdr.nims.go.jp/datasets/4540c829-60eb-4cd6-ac4b-db1d1bffab3b) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.894645570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.894645570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.077510990000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.250262466768747, 0.500000000000000, 0.871641922710957 ] mass: 200.590000 - symbol: Hg # 2 coordinates: [ 0.500000000000000, 0.749737533231253, 0.128358077289043 ] mass: 200.590000 - symbol: Hg # 3 coordinates: [ 0.750262466768747, 0.000000000000000, 0.628358077289043 ] mass: 200.590000 - symbol: Hg # 4 coordinates: [ 0.500000000000000, 0.250262466768747, 0.128358077289043 ] mass: 200.590000 - symbol: Hg # 5 coordinates: [ 0.749737533231253, 0.500000000000000, 0.871641922710957 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.000000000000000, 0.750262466768747, 0.371641922710957 ] mass: 200.590000 - symbol: Hg # 7 coordinates: [ 0.000000000000000, 0.249737533231253, 0.371641922710957 ] mass: 200.590000 - symbol: Hg # 8 coordinates: [ 0.249737533231253, 0.000000000000000, 0.628358077289043 ] mass: 200.590000 - symbol: I # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770884861288741 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.270955089259218 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.237216006425213, 0.762783993574787, 0.000000000000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.737216006425213, 0.262783993574787, 0.500000000000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229115138711259 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.262783993574787, 0.262783993574787, 0.500000000000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.262783993574787, 0.737216006425213, 0.500000000000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.770955089259218 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.270884861288741 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.737216006425213, 0.737216006425213, 0.500000000000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.729115138711259 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.229044910740782 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.237216006425213, 0.237216006425213, 0.000000000000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.762783993574787, 0.762783993574787, 0.000000000000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.762783993574787, 0.237216006425213, 0.000000000000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.729044910740782 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.112427189158927, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.112427189158927, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.082798517080877 ] # c*unit_cell: lattice: - [ 8.894645570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.894645570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.077510990000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.250262466768747, 0.500000000000000, 0.871641922710957 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.500000000000000, 0.749737533231253, 0.128358077289043 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.750262466768747, 0.000000000000000, 0.628358077289043 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.500000000000000, 0.250262466768747, 0.128358077289043 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.749737533231253, 0.500000000000000, 0.871641922710957 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.000000000000000, 0.750262466768747, 0.371641922710957 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.000000000000000, 0.249737533231253, 0.371641922710957 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.249737533231253, 0.000000000000000, 0.628358077289043 ] mass: 200.590000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770884861288741 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.270955089259218 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.237216006425213, 0.762783993574787, 0.000000000000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.737216006425213, 0.262783993574787, 0.500000000000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229115138711259 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.262783993574787, 0.262783993574787, 0.500000000000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.262783993574787, 0.737216006425213, 0.500000000000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.770955089259218 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.270884861288741 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.737216006425213, 0.737216006425213, 0.500000000000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.729115138711259 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.229044910740782 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.237216006425213, 0.237216006425213, 0.000000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.762783993574787, 0.762783993574787, 0.000000000000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.762783993574787, 0.237216006425213, 0.000000000000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.729044910740782 ] mass: 126.904470 reduced_to: 24supercell: lattice: - [ 17.789291140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.789291140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.077510990000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.125131233384374, 0.250000000000000, 0.871641922710957 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.625131233384373, 0.250000000000000, 0.871641922710957 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 3 coordinates: [ 0.125131233384374, 0.750000000000000, 0.871641922710957 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 4 coordinates: [ 0.625131233384373, 0.750000000000000, 0.871641922710957 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 5 coordinates: [ 0.250000000000000, 0.374868766615627, 0.128358077289043 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.750000000000000, 0.374868766615627, 0.128358077289043 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 7 coordinates: [ 0.250000000000000, 0.874868766615627, 0.128358077289043 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 8 coordinates: [ 0.750000000000000, 0.874868766615627, 0.128358077289043 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 9 coordinates: [ 0.375131233384373, 0.000000000000000, 0.628358077289043 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.875131233384373, 0.000000000000000, 0.628358077289043 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 11 coordinates: [ 0.375131233384373, 0.500000000000000, 0.628358077289043 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 12 coordinates: [ 0.875131233384373, 0.500000000000000, 0.628358077289043 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 13 coordinates: [ 0.250000000000000, 0.125131233384374, 0.128358077289043 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.750000000000000, 0.125131233384374, 0.128358077289043 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 15 coordinates: [ 0.250000000000000, 0.625131233384373, 0.128358077289043 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 16 coordinates: [ 0.750000000000000, 0.625131233384373, 0.128358077289043 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 17 coordinates: [ 0.374868766615627, 0.250000000000000, 0.871641922710957 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.874868766615627, 0.250000000000000, 0.871641922710957 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 19 coordinates: [ 0.374868766615627, 0.750000000000000, 0.871641922710957 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 20 coordinates: [ 0.874868766615627, 0.750000000000000, 0.871641922710957 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 21 coordinates: [ 0.000000000000000, 0.375131233384373, 0.371641922710957 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.500000000000000, 0.375131233384373, 0.371641922710957 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 23 coordinates: [ 0.000000000000000, 0.875131233384373, 0.371641922710957 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 24 coordinates: [ 0.500000000000000, 0.875131233384373, 0.371641922710957 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 25 coordinates: [ 0.000000000000000, 0.124868766615627, 0.371641922710957 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.500000000000000, 0.124868766615627, 0.371641922710957 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 27 coordinates: [ 0.000000000000000, 0.624868766615627, 0.371641922710957 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 28 coordinates: [ 0.500000000000000, 0.624868766615627, 0.371641922710957 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 29 coordinates: [ 0.124868766615627, 0.000000000000000, 0.628358077289043 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 30 coordinates: [ 0.624868766615627, 0.000000000000000, 0.628358077289043 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 31 coordinates: [ 0.124868766615627, 0.500000000000000, 0.628358077289043 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 32 coordinates: [ 0.624868766615627, 0.500000000000000, 0.628358077289043 ] mass: 200.590000 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770884861288741 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.770884861288741 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.770884861288741 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.770884861288741 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.270955089259218 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.270955089259218 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.270955089259218 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.270955089259218 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.118608003212607, 0.381391996787393, 0.000000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.618608003212606, 0.381391996787393, 0.000000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.118608003212607, 0.881391996787394, 0.000000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.618608003212606, 0.881391996787394, 0.000000000000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.368608003212607, 0.131391996787393, 0.500000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.868608003212606, 0.131391996787393, 0.500000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.368608003212607, 0.631391996787394, 0.500000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.868608003212606, 0.631391996787394, 0.500000000000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229115138711259 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.229115138711259 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.229115138711259 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.229115138711259 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.131391996787393, 0.131391996787393, 0.500000000000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.631391996787394, 0.131391996787393, 0.500000000000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.131391996787393, 0.631391996787394, 0.500000000000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.631391996787394, 0.631391996787394, 0.500000000000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.131391996787393, 0.368608003212607, 0.500000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.631391996787394, 0.368608003212607, 0.500000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.131391996787393, 0.868608003212606, 0.500000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.631391996787394, 0.868608003212606, 0.500000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.770955089259218 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.770955089259218 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.770955089259218 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.770955089259218 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.270884861288741 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.270884861288741 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.270884861288741 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.270884861288741 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.368608003212607, 0.368608003212607, 0.500000000000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.868608003212606, 0.368608003212607, 0.500000000000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.368608003212607, 0.868608003212606, 0.500000000000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.868608003212606, 0.868608003212606, 0.500000000000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.729115138711259 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.729115138711259 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.729115138711259 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.729115138711259 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.229044910740782 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.229044910740782 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.229044910740782 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.229044910740782 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.118608003212607, 0.118608003212607, 0.000000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.618608003212606, 0.118608003212607, 0.000000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.118608003212607, 0.618608003212606, 0.000000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.618608003212606, 0.618608003212606, 0.000000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.381391996787393, 0.381391996787393, 0.000000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.881391996787394, 0.381391996787393, 0.000000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.381391996787393, 0.881391996787394, 0.000000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.881391996787394, 0.881391996787394, 0.000000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.381391996787393, 0.118608003212607, 0.000000000000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.881391996787394, 0.118608003212607, 0.000000000000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.381391996787393, 0.618608003212606, 0.000000000000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.881391996787394, 0.618608003212606, 0.000000000000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.729044910740782 ] mass: 126.904470 reduced_to: 93 - symbol: I # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.729044910740782 ] mass: 126.904470 reduced_to: 93 - symbol: I # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.729044910740782 ] mass: 126.904470 reduced_to: 93 - symbol: I # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.729044910740782 ] mass: 126.904470 reduced_to: 93nac: born_effective_charge: - # 1 (Hg) - [ 3.102563617500000, 0.000000000000000, 0.380518910000000 ] - [ 0.000000000000000, 2.515422607500001, 0.000000000000000 ] - [ -0.196193000000000, 0.000000000000000, 2.228457881666667 ] - # 2 (Hg) - [ 2.515422607500001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.102563617500000, 0.380518910000000 ] - [ 0.000000000000000, -0.196193000000000, 2.228457881666667 ] - # 3 (Hg) - [ 3.102563617500000, 0.000000000000000, -0.380518910000000 ] - [ 0.000000000000000, 2.515422607500001, 0.000000000000000 ] - [ 0.196193000000000, 0.000000000000000, 2.228457881666667 ] - # 4 (Hg) - [ 2.515422607500001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.102563617500000, -0.380518910000000 ] - [ 0.000000000000000, 0.196193000000000, 2.228457881666667 ] - # 5 (Hg) - [ 3.102563617500000, 0.000000000000000, -0.380518910000000 ] - [ 0.000000000000000, 2.515422607500001, 0.000000000000000 ] - [ 0.196193000000000, 0.000000000000000, 2.228457881666667 ] - # 6 (Hg) - [ 2.515422607500001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.102563617500000, 0.380518910000000 ] - [ 0.000000000000000, -0.196193000000000, 2.228457881666667 ] - # 7 (Hg) - [ 2.515422607500001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.102563617500000, -0.380518910000000 ] - [ 0.000000000000000, 0.196193000000000, 2.228457881666667 ] - # 8 (Hg) - [ 3.102563617500000, 0.000000000000000, 0.380518910000000 ] - [ 0.000000000000000, 2.515422607500001, 0.000000000000000 ] - [ -0.196193000000000, 0.000000000000000, 2.228457881666667 ] - # 9 (I) - [ -2.535373342500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.162137742500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.250815768333333 ] - # 10 (I) - [ -0.161189902500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.683928772500001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.953397418333333 ] - # 11 (I) - [ -1.423335672500000, -0.098296670000000, -0.589152230000000 ] - [ -0.098296670000000, -1.423335672500000, -0.589152230000000 ] - [ -0.416921890000000, -0.416921890000000, -1.126351288333334 ] - # 12 (I) - [ -1.423335672500000, -0.098296670000000, 0.589152230000000 ] - [ -0.098296670000000, -1.423335672500000, 0.589152230000000 ] - [ 0.416921890000000, 0.416921890000000, -1.126351288333334 ] - # 13 (I) - [ -0.162137742500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.535373342500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.250815768333333 ] - # 14 (I) - [ -1.423335672500000, 0.098296670000000, -0.589152230000000 ] - [ 0.098296670000000, -1.423335672500000, 0.589152230000000 ] - [ -0.416921890000000, 0.416921890000000, -1.126351288333334 ] - # 15 (I) - [ -1.423335672500000, -0.098296670000000, -0.589152230000000 ] - [ -0.098296670000000, -1.423335672500000, -0.589152230000000 ] - [ -0.416921890000000, -0.416921890000000, -1.126351288333334 ] - # 16 (I) - [ -2.683928772500001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.161189902500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.953397418333333 ] - # 17 (I) - [ -0.162137742500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.535373342500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.250815768333333 ] - # 18 (I) - [ -1.423335672500000, 0.098296670000000, 0.589152230000000 ] - [ 0.098296670000000, -1.423335672500000, -0.589152230000000 ] - [ 0.416921890000000, -0.416921890000000, -1.126351288333334 ] - # 19 (I) - [ -2.535373342500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.162137742500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.250815768333333 ] - # 20 (I) - [ -0.161189902500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.683928772500001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.953397418333333 ] - # 21 (I) - [ -1.423335672500000, 0.098296670000000, -0.589152230000000 ] - [ 0.098296670000000, -1.423335672500000, 0.589152230000000 ] - [ -0.416921890000000, 0.416921890000000, -1.126351288333334 ] - # 22 (I) - [ -1.423335672500000, 0.098296670000000, 0.589152230000000 ] - [ 0.098296670000000, -1.423335672500000, -0.589152230000000 ] - [ 0.416921890000000, -0.416921890000000, -1.126351288333334 ] - # 23 (I) - [ -1.423335672500000, -0.098296670000000, 0.589152230000000 ] - [ -0.098296670000000, -1.423335672500000, 0.589152230000000 ] - [ 0.416921890000000, 0.416921890000000, -1.126351288333334 ] - # 24 (I) - [ -2.683928772500001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.161189902500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.953397418333333 ] dielectric_constant: - [ 7.409558869999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.409558869999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.507751679999999 ] 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: - 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atom: 22 pair_distance: 9.26782141 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: 23 pair_distance: 9.26782141 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: 24 pair_distance: 11.19858668 displacements: - 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atom: 73 pair_distance: 2.81023193 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: [ 263, 264, 265, 266 ] - atom: 74 pair_distance: 6.89175546 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: [ 267, 268, 269, 270 ] - atom: 75 pair_distance: 9.32802891 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: [ 271, 272, 273, 274 ] - 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