# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/8c753b68-3504-4a33-b213-724014aa9cbf/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 Hg4As2Br3 / Pa-3 (205) / materials id 29078](https://mdr.nims.go.jp/datasets/141a3c00-f9e9-457d-94b5-a04c6a2a6ba2) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pa-3" number: 205 Hall_symbol: "-P 2ac 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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symbol: Br # 17 coordinates: [ 0.691214070000016, 0.935420299999981, 0.760496970000020 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.760496970000020, 0.691214070000016, 0.935420299999981 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.935420299999981, 0.760496970000020, 0.691214070000016 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.564579700000019, 0.239503029999980, 0.191214070000016 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.260496970000020, 0.808785929999984, 0.064579700000019 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.064579700000019, 0.260496970000020, 0.808785929999984 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.739503029999980, 0.308785929999984, 0.435420299999981 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.239503029999980, 0.191214070000016, 0.564579700000019 ] mass: 79.904000 reduced_to: 24 - symbol: Br # 25 coordinates: [ 0.435420299999981, 0.739503029999980, 0.308785929999984 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.191214070000016, 0.564579700000019, 0.239503029999980 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 27 coordinates: [ 0.308785929999984, 0.435420299999981, 0.739503029999980 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.808785929999984, 0.064579700000019, 0.260496970000020 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 29 coordinates: [ 0.308785929999984, 0.064579700000019, 0.239503029999980 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.239503029999980, 0.308785929999984, 0.064579700000019 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 31 coordinates: [ 0.064579700000019, 0.239503029999980, 0.308785929999984 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.435420299999981, 0.760496970000020, 0.808785929999984 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 33 coordinates: [ 0.739503029999980, 0.191214070000016, 0.935420299999981 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.935420299999981, 0.739503029999980, 0.191214070000016 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 35 coordinates: [ 0.260496970000020, 0.691214070000016, 0.564579700000019 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.760496970000020, 0.808785929999984, 0.435420299999981 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 37 coordinates: [ 0.564579700000019, 0.260496970000020, 0.691214070000016 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.808785929999984, 0.435420299999981, 0.760496970000020 ] mass: 79.904000 reduced_to: 38 - symbol: Br # 39 coordinates: [ 0.691214070000016, 0.564579700000019, 0.260496970000020 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 40 coordinates: [ 0.191214070000016, 0.935420299999981, 0.739503029999980 ] mass: 79.904000 reduced_to: 40 - symbol: Hg # 41 coordinates: [ 0.527309450000016, 0.496712170000014, 0.753369870000016 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 42 coordinates: [ 0.753369870000016, 0.527309450000016, 0.496712170000014 ] mass: 200.590000 reduced_to: 42 - symbol: Hg # 43 coordinates: [ 0.496712170000014, 0.753369870000016, 0.527309450000016 ] mass: 200.590000 reduced_to: 43 - symbol: Hg # 44 coordinates: [ 0.003287829999986, 0.246630129999984, 0.027309450000017 ] mass: 200.590000 reduced_to: 44 - symbol: Hg # 45 coordinates: [ 0.253369870000016, 0.972690549999984, 0.503287829999986 ] mass: 200.590000 reduced_to: 45 - symbol: Hg # 46 coordinates: [ 0.503287829999986, 0.253369870000016, 0.972690549999984 ] mass: 200.590000 reduced_to: 46 - symbol: Hg # 47 coordinates: [ 0.746630129999984, 0.472690549999984, 0.996712170000014 ] mass: 200.590000 reduced_to: 47 - symbol: Hg # 48 coordinates: [ 0.246630129999984, 0.027309450000017, 0.003287829999986 ] mass: 200.590000 reduced_to: 48 - symbol: Hg # 49 coordinates: [ 0.996712170000014, 0.746630129999984, 0.472690549999984 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 50 coordinates: [ 0.027309450000017, 0.003287829999986, 0.246630129999984 ] mass: 200.590000 reduced_to: 50 - symbol: Hg # 51 coordinates: [ 0.472690549999984, 0.996712170000014, 0.746630129999984 ] mass: 200.590000 reduced_to: 51 - symbol: Hg # 52 coordinates: [ 0.972690549999984, 0.503287829999986, 0.253369870000016 ] mass: 200.590000 reduced_to: 52 - symbol: Hg # 53 coordinates: [ 0.472690549999984, 0.503287829999986, 0.246630129999984 ] mass: 200.590000 reduced_to: 53 - symbol: Hg # 54 coordinates: [ 0.246630129999984, 0.472690549999984, 0.503287829999986 ] mass: 200.590000 reduced_to: 54 - symbol: Hg # 55 coordinates: [ 0.503287829999986, 0.246630129999984, 0.472690549999984 ] mass: 200.590000 reduced_to: 55 - symbol: Hg # 56 coordinates: [ 0.996712170000014, 0.753369870000016, 0.972690549999984 ] mass: 200.590000 reduced_to: 56 - symbol: Hg # 57 coordinates: [ 0.746630129999984, 0.027309450000017, 0.496712170000014 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 58 coordinates: [ 0.496712170000014, 0.746630129999984, 0.027309450000017 ] mass: 200.590000 reduced_to: 58 - symbol: Hg # 59 coordinates: [ 0.253369870000016, 0.527309450000016, 0.003287829999986 ] mass: 200.590000 reduced_to: 59 - symbol: Hg # 60 coordinates: [ 0.753369870000016, 0.972690549999984, 0.996712170000014 ] mass: 200.590000 reduced_to: 60 - symbol: Hg # 61 coordinates: [ 0.003287829999986, 0.253369870000016, 0.527309450000016 ] mass: 200.590000 reduced_to: 61 - symbol: Hg # 62 coordinates: [ 0.972690549999984, 0.996712170000014, 0.753369870000016 ] mass: 200.590000 reduced_to: 62 - symbol: Hg # 63 coordinates: [ 0.527309450000016, 0.003287829999986, 0.253369870000016 ] mass: 200.590000 reduced_to: 63 - symbol: Hg # 64 coordinates: [ 0.027309450000017, 0.496712170000014, 0.746630129999984 ] mass: 200.590000 reduced_to: 64 - symbol: Hg # 65 coordinates: [ 0.719820490000017, 0.719820490000017, 0.719820490000017 ] mass: 200.590000 reduced_to: 65 - symbol: Hg # 66 coordinates: [ 0.780179509999983, 0.280179509999983, 0.219820490000017 ] mass: 200.590000 reduced_to: 66 - symbol: Hg # 67 coordinates: [ 0.219820490000017, 0.780179509999983, 0.280179509999983 ] mass: 200.590000 reduced_to: 67 - symbol: Hg # 68 coordinates: [ 0.280179509999983, 0.219820490000017, 0.780179509999983 ] mass: 200.590000 reduced_to: 68 - symbol: Hg # 69 coordinates: [ 0.280179509999983, 0.280179509999983, 0.280179509999983 ] mass: 200.590000 reduced_to: 69 - symbol: Hg # 70 coordinates: [ 0.219820490000017, 0.719820490000017, 0.780179509999983 ] mass: 200.590000 reduced_to: 70 - symbol: Hg # 71 coordinates: [ 0.780179509999983, 0.219820490000017, 0.719820490000017 ] mass: 200.590000 reduced_to: 71 - symbol: Hg # 72 coordinates: [ 0.719820490000017, 0.780179509999983, 0.219820490000017 ] mass: 200.590000 reduced_to: 72nac: born_effective_charge: - # 1 (As) - [ -0.675597390000000, 0.523709510000000, 0.562900150000000 ] - [ 0.562900150000000, -0.675597390000000, 0.523709510000000 ] - [ 0.523709510000000, 0.562900150000000, -0.675597390000000 ] - # 2 (As) - [ -0.675597390000000, 0.523709510000000, -0.562900150000000 ] - [ 0.562900150000000, -0.675597390000000, -0.523709510000000 ] - [ -0.523709510000000, -0.562900150000000, -0.675597390000000 ] - # 3 (As) - [ -0.675597390000000, -0.523709510000000, -0.562900150000000 ] - [ -0.562900150000000, -0.675597390000000, 0.523709510000000 ] - [ -0.523709510000000, 0.562900150000000, -0.675597390000000 ] - # 4 (As) - [ -0.675597390000000, -0.523709510000000, 0.562900150000000 ] - [ -0.562900150000000, -0.675597390000000, -0.523709510000000 ] - [ 0.523709510000000, -0.562900150000000, -0.675597390000000 ] - # 5 (As) - [ -0.675597390000000, 0.523709510000000, 0.562900150000000 ] - [ 0.562900150000000, -0.675597390000000, 0.523709510000000 ] - [ 0.523709510000000, 0.562900150000000, -0.675597390000000 ] - # 6 (As) - [ -0.675597390000000, 0.523709510000000, -0.562900150000000 ] - [ 0.562900150000000, -0.675597390000000, -0.523709510000000 ] - [ -0.523709510000000, -0.562900150000000, -0.675597390000000 ] - # 7 (As) - [ -0.675597390000000, -0.523709510000000, -0.562900150000000 ] - [ -0.562900150000000, -0.675597390000000, 0.523709510000000 ] - [ -0.523709510000000, 0.562900150000000, -0.675597390000000 ] - # 8 (As) - [ -0.675597390000000, -0.523709510000000, 0.562900150000000 ] - [ -0.562900150000000, -0.675597390000000, -0.523709510000000 ] - [ 0.523709510000000, -0.562900150000000, -0.675597390000000 ] - # 9 (As) - [ -0.695950680000000, 0.050648800000000, 0.153746160000000 ] - [ 0.153746160000000, -0.695950680000000, 0.050648800000000 ] - [ 0.050648800000000, 0.153746160000000, -0.695950680000000 ] - # 10 (As) - [ -0.695950680000000, 0.050648800000000, -0.153746160000000 ] - [ 0.153746160000000, -0.695950680000000, -0.050648800000000 ] - [ -0.050648800000000, -0.153746160000000, -0.695950680000000 ] - # 11 (As) - [ -0.695950680000000, -0.050648800000000, -0.153746160000000 ] - [ -0.153746160000000, -0.695950680000000, 0.050648800000000 ] - [ -0.050648800000000, 0.153746160000000, -0.695950680000000 ] - # 12 (As) - [ -0.695950680000000, -0.050648800000000, 0.153746160000000 ] - [ -0.153746160000000, -0.695950680000000, -0.050648800000000 ] - [ 0.050648800000000, -0.153746160000000, -0.695950680000000 ] - # 13 (As) - [ -0.695950680000000, 0.050648800000000, 0.153746160000000 ] - [ 0.153746160000000, -0.695950680000000, 0.050648800000000 ] - [ 0.050648800000000, 0.153746160000000, -0.695950680000000 ] - # 14 (As) - [ -0.695950680000000, 0.050648800000000, -0.153746160000000 ] - [ 0.153746160000000, -0.695950680000000, -0.050648800000000 ] - [ -0.050648800000000, -0.153746160000000, -0.695950680000000 ] - # 15 (As) - [ -0.695950680000000, -0.050648800000000, -0.153746160000000 ] - [ -0.153746160000000, -0.695950680000000, 0.050648800000000 ] - [ -0.050648800000000, 0.153746160000000, -0.695950680000000 ] - # 16 (As) - [ -0.695950680000000, -0.050648800000000, 0.153746160000000 ] - [ -0.153746160000000, -0.695950680000000, -0.050648800000000 ] - [ 0.050648800000000, -0.153746160000000, -0.695950680000000 ] - # 17 (Br) - [ -2.505311509999999, 0.443800020000000, -0.374297050000000 ] - [ 0.340780810000000, -2.217673869999999, -0.036836220000000 ] - [ -0.429592480000000, -0.178959110000000, -1.870140470000000 ] - # 18 (Br) - [ -1.870140470000000, -0.429592480000000, -0.178959110000000 ] - [ -0.374297050000000, -2.505311509999999, 0.443800020000000 ] - [ -0.036836220000000, 0.340780810000000, -2.217673869999999 ] - # 19 (Br) - [ -2.217673869999999, -0.036836220000000, 0.340780810000000 ] - [ -0.178959110000000, -1.870140470000000, -0.429592480000000 ] - [ 0.443800020000000, -0.374297050000000, -2.505311509999999 ] - # 20 (Br) - [ -2.217673869999999, -0.036836220000000, -0.340780810000000 ] - [ -0.178959110000000, -1.870140470000000, 0.429592480000000 ] - [ -0.443800020000000, 0.374297050000000, -2.505311509999999 ] - # 21 (Br) - [ -1.870140470000000, 0.429592480000000, 0.178959110000000 ] - [ 0.374297050000000, -2.505311509999999, 0.443800020000000 ] - [ 0.036836220000000, 0.340780810000000, -2.217673869999999 ] - # 22 (Br) - [ -2.217673869999999, 0.036836220000000, 0.340780810000000 ] - [ 0.178959110000000, -1.870140470000000, 0.429592480000000 ] - [ 0.443800020000000, 0.374297050000000, -2.505311509999999 ] - # 23 (Br) - [ -1.870140470000000, -0.429592480000000, 0.178959110000000 ] - [ -0.374297050000000, -2.505311509999999, -0.443800020000000 ] - [ 0.036836220000000, -0.340780810000000, -2.217673869999999 ] - # 24 (Br) - [ -1.870140470000000, 0.429592480000000, -0.178959110000000 ] - [ 0.374297050000000, -2.505311509999999, -0.443800020000000 ] - [ -0.036836220000000, -0.340780810000000, -2.217673869999999 ] - # 25 (Br) - [ -2.217673869999999, 0.036836220000000, -0.340780810000000 ] - [ 0.178959110000000, -1.870140470000000, -0.429592480000000 ] - [ -0.443800020000000, -0.374297050000000, -2.505311509999999 ] - # 26 (Br) - [ -2.505311509999999, -0.443800020000000, 0.374297050000000 ] - [ -0.340780810000000, -2.217673869999999, -0.036836220000000 ] - [ 0.429592480000000, -0.178959110000000, -1.870140470000000 ] - # 27 (Br) - [ -2.505311509999999, -0.443800020000000, -0.374297050000000 ] - [ -0.340780810000000, -2.217673869999999, 0.036836220000000 ] - [ -0.429592480000000, 0.178959110000000, -1.870140470000000 ] - # 28 (Br) - [ -2.505311509999999, 0.443800020000000, 0.374297050000000 ] - [ 0.340780810000000, -2.217673869999999, 0.036836220000000 ] - [ 0.429592480000000, 0.178959110000000, -1.870140470000000 ] - # 29 (Br) - [ -2.505311509999999, 0.443800020000000, -0.374297050000000 ] - [ 0.340780810000000, -2.217673869999999, -0.036836220000000 ] - [ -0.429592480000000, -0.178959110000000, -1.870140470000000 ] - # 30 (Br) - [ -1.870140470000000, -0.429592480000000, -0.178959110000000 ] - [ -0.374297050000000, -2.505311509999999, 0.443800020000000 ] - [ -0.036836220000000, 0.340780810000000, -2.217673869999999 ] - # 31 (Br) - [ -2.217673869999999, -0.036836220000000, 0.340780810000000 ] - [ -0.178959110000000, -1.870140470000000, -0.429592480000000 ] - [ 0.443800020000000, -0.374297050000000, -2.505311509999999 ] - # 32 (Br) - [ -2.217673869999999, -0.036836220000000, -0.340780810000000 ] - [ -0.178959110000000, -1.870140470000000, 0.429592480000000 ] - [ -0.443800020000000, 0.374297050000000, -2.505311509999999 ] - # 33 (Br) - [ -1.870140470000000, 0.429592480000000, 0.178959110000000 ] - [ 0.374297050000000, -2.505311509999999, 0.443800020000000 ] - [ 0.036836220000000, 0.340780810000000, -2.217673869999999 ] - # 34 (Br) - [ -2.217673869999999, 0.036836220000000, 0.340780810000000 ] - [ 0.178959110000000, -1.870140470000000, 0.429592480000000 ] - [ 0.443800020000000, 0.374297050000000, -2.505311509999999 ] - # 35 (Br) - [ -1.870140470000000, -0.429592480000000, 0.178959110000000 ] - [ -0.374297050000000, -2.505311509999999, -0.443800020000000 ] - [ 0.036836220000000, -0.340780810000000, -2.217673869999999 ] - # 36 (Br) - [ -1.870140470000000, 0.429592480000000, -0.178959110000000 ] - [ 0.374297050000000, -2.505311509999999, -0.443800020000000 ] - [ -0.036836220000000, -0.340780810000000, -2.217673869999999 ] - # 37 (Br) - [ -2.217673869999999, 0.036836220000000, -0.340780810000000 ] - [ 0.178959110000000, -1.870140470000000, -0.429592480000000 ] - [ -0.443800020000000, -0.374297050000000, -2.505311509999999 ] - # 38 (Br) - [ -2.505311509999999, -0.443800020000000, 0.374297050000000 ] - [ -0.340780810000000, -2.217673869999999, -0.036836220000000 ] - [ 0.429592480000000, -0.178959110000000, -1.870140470000000 ] - # 39 (Br) - [ -2.505311509999999, -0.443800020000000, -0.374297050000000 ] - [ -0.340780810000000, -2.217673869999999, 0.036836220000000 ] - [ -0.429592480000000, 0.178959110000000, -1.870140470000000 ] - # 40 (Br) - [ -2.505311509999999, 0.443800020000000, 0.374297050000000 ] - [ 0.340780810000000, -2.217673869999999, 0.036836220000000 ] - [ 0.429592480000000, 0.178959110000000, -1.870140470000000 ] - # 41 (Hg) - [ 1.771260130000001, 0.624412650000000, -0.140201760000000 ] - [ 0.724402000000000, 1.682078090000000, -0.777960860000000 ] - [ 0.073926230000000, -0.396635740000000, 2.350444809999999 ] - # 42 (Hg) - [ 2.350444809999999, 0.073926230000000, -0.396635740000000 ] - [ -0.140201760000000, 1.771260130000001, 0.624412650000000 ] - [ -0.777960860000000, 0.724402000000000, 1.682078090000000 ] - # 43 (Hg) - [ 1.682078090000000, -0.777960860000000, 0.724402000000000 ] - [ -0.396635740000000, 2.350444809999999, 0.073926230000000 ] - [ 0.624412650000000, -0.140201760000000, 1.771260130000001 ] - # 44 (Hg) - [ 1.682078090000000, -0.777960860000000, -0.724402000000000 ] - [ -0.396635740000000, 2.350444809999999, -0.073926230000000 ] - [ -0.624412650000000, 0.140201760000000, 1.771260130000001 ] - # 45 (Hg) - [ 2.350444809999999, -0.073926230000000, 0.396635740000000 ] - [ 0.140201760000000, 1.771260130000001, 0.624412650000000 ] - [ 0.777960860000000, 0.724402000000000, 1.682078090000000 ] - # 46 (Hg) - [ 1.682078090000000, 0.777960860000000, 0.724402000000000 ] - [ 0.396635740000000, 2.350444809999999, -0.073926230000000 ] - [ 0.624412650000000, 0.140201760000000, 1.771260130000001 ] - # 47 (Hg) - [ 2.350444809999999, 0.073926230000000, 0.396635740000000 ] - [ -0.140201760000000, 1.771260130000001, -0.624412650000000 ] - [ 0.777960860000000, -0.724402000000000, 1.682078090000000 ] - # 48 (Hg) - [ 2.350444809999999, -0.073926230000000, -0.396635740000000 ] - [ 0.140201760000000, 1.771260130000001, -0.624412650000000 ] - [ -0.777960860000000, -0.724402000000000, 1.682078090000000 ] - # 49 (Hg) - [ 1.682078090000000, 0.777960860000000, -0.724402000000000 ] - [ 0.396635740000000, 2.350444809999999, 0.073926230000000 ] - [ -0.624412650000000, -0.140201760000000, 1.771260130000001 ] - # 50 (Hg) - [ 1.771260130000001, -0.624412650000000, 0.140201760000000 ] - [ -0.724402000000000, 1.682078090000000, -0.777960860000000 ] - [ -0.073926230000000, -0.396635740000000, 2.350444809999999 ] - # 51 (Hg) - [ 1.771260130000001, -0.624412650000000, -0.140201760000000 ] - [ -0.724402000000000, 1.682078090000000, 0.777960860000000 ] - [ 0.073926230000000, 0.396635740000000, 2.350444809999999 ] - # 52 (Hg) - [ 1.771260130000001, 0.624412650000000, 0.140201760000000 ] - [ 0.724402000000000, 1.682078090000000, 0.777960860000000 ] - [ -0.073926230000000, 0.396635740000000, 2.350444809999999 ] - # 53 (Hg) - [ 1.771260130000001, 0.624412650000000, -0.140201760000000 ] - [ 0.724402000000000, 1.682078090000000, -0.777960860000000 ] - [ 0.073926230000000, -0.396635740000000, 2.350444809999999 ] - # 54 (Hg) - [ 2.350444809999999, 0.073926230000000, -0.396635740000000 ] - [ -0.140201760000000, 1.771260130000001, 0.624412650000000 ] - [ -0.777960860000000, 0.724402000000000, 1.682078090000000 ] - # 55 (Hg) - [ 1.682078090000000, -0.777960860000000, 0.724402000000000 ] - [ -0.396635740000000, 2.350444809999999, 0.073926230000000 ] - [ 0.624412650000000, -0.140201760000000, 1.771260130000001 ] - # 56 (Hg) - [ 1.682078090000000, -0.777960860000000, -0.724402000000000 ] - [ -0.396635740000000, 2.350444809999999, -0.073926230000000 ] - [ -0.624412650000000, 0.140201760000000, 1.771260130000001 ] - # 57 (Hg) - [ 2.350444809999999, -0.073926230000000, 0.396635740000000 ] - [ 0.140201760000000, 1.771260130000001, 0.624412650000000 ] - [ 0.777960860000000, 0.724402000000000, 1.682078090000000 ] - # 58 (Hg) - [ 1.682078090000000, 0.777960860000000, 0.724402000000000 ] - [ 0.396635740000000, 2.350444809999999, -0.073926230000000 ] - [ 0.624412650000000, 0.140201760000000, 1.771260130000001 ] - # 59 (Hg) - [ 2.350444809999999, 0.073926230000000, 0.396635740000000 ] - [ -0.140201760000000, 1.771260130000001, -0.624412650000000 ] - [ 0.777960860000000, -0.724402000000000, 1.682078090000000 ] - # 60 (Hg) - [ 2.350444809999999, -0.073926230000000, -0.396635740000000 ] - [ 0.140201760000000, 1.771260130000001, -0.624412650000000 ] - [ -0.777960860000000, -0.724402000000000, 1.682078090000000 ] - # 61 (Hg) - [ 1.682078090000000, 0.777960860000000, -0.724402000000000 ] - [ 0.396635740000000, 2.350444809999999, 0.073926230000000 ] - [ -0.624412650000000, -0.140201760000000, 1.771260130000001 ] - # 62 (Hg) - [ 1.771260130000001, -0.624412650000000, 0.140201760000000 ] - [ -0.724402000000000, 1.682078090000000, -0.777960860000000 ] - [ -0.073926230000000, -0.396635740000000, 2.350444809999999 ] - # 63 (Hg) - [ 1.771260130000001, -0.624412650000000, -0.140201760000000 ] - [ -0.724402000000000, 1.682078090000000, 0.777960860000000 ] - [ 0.073926230000000, 0.396635740000000, 2.350444809999999 ] - # 64 (Hg) - [ 1.771260130000001, 0.624412650000000, 0.140201760000000 ] - [ 0.724402000000000, 1.682078090000000, 0.777960860000000 ] - [ -0.073926230000000, 0.396635740000000, 2.350444809999999 ] - # 65 (Hg) - [ 2.160890890000000, -0.080288480000000, 0.128735410000000 ] - [ 0.128735410000000, 2.160890890000000, -0.080288480000000 ] - [ -0.080288480000000, 0.128735410000000, 2.160890890000000 ] - # 66 (Hg) - [ 2.160890890000000, -0.080288480000000, -0.128735410000000 ] - [ 0.128735410000000, 2.160890890000000, 0.080288480000000 ] - [ 0.080288480000000, -0.128735410000000, 2.160890890000000 ] - # 67 (Hg) - [ 2.160890890000000, 0.080288480000000, -0.128735410000000 ] - [ -0.128735410000000, 2.160890890000000, -0.080288480000000 ] - [ 0.080288480000000, 0.128735410000000, 2.160890890000000 ] - # 68 (Hg) - [ 2.160890890000000, 0.080288480000000, 0.128735410000000 ] - [ -0.128735410000000, 2.160890890000000, 0.080288480000000 ] - [ -0.080288480000000, -0.128735410000000, 2.160890890000000 ] - # 69 (Hg) - [ 2.160890890000000, -0.080288480000000, 0.128735410000000 ] - [ 0.128735410000000, 2.160890890000000, -0.080288480000000 ] - [ -0.080288480000000, 0.128735410000000, 2.160890890000000 ] - # 70 (Hg) - [ 2.160890890000000, -0.080288480000000, -0.128735410000000 ] - [ 0.128735410000000, 2.160890890000000, 0.080288480000000 ] - [ 0.080288480000000, -0.128735410000000, 2.160890890000000 ] - # 71 (Hg) - [ 2.160890890000000, 0.080288480000000, -0.128735410000000 ] - [ -0.128735410000000, 2.160890890000000, -0.080288480000000 ] - [ 0.080288480000000, 0.128735410000000, 2.160890890000000 ] - # 72 (Hg) - [ 2.160890890000000, 0.080288480000000, 0.128735410000000 ] - [ -0.128735410000000, 2.160890890000000, 0.080288480000000 ] - [ -0.080288480000000, -0.128735410000000, 2.160890890000000 ] dielectric_constant: - [ 9.700498290000006, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.700498290000006, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.700498290000006 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0236943700475245, -0.0137025386381714, 0.0122807680102017 ] - [ -0.0293256362697601, -0.0053276275552192, 0.0034093169413538 ] - [ -0.0294574316623150, -0.0018191263637273, -0.0053805668040489 ] - [ -0.0026642274434425, -0.0246286169068574, -0.0169213805992556 ] - [ -0.0127315930989164, -0.0157206653833323, 0.0221532665101317 ] - [ -0.0014670937506653, -0.0172779210527253, 0.0244810351092953 ] - [ -0.0117059264112830, -0.0055626117052757, 0.0270560277548268 ] - [ 0.0228062031842867, -0.0007038200847975, 0.0194777240355558 ] - [ -0.0248080538096040, 0.0028549644904131, -0.0166255719883038 ] - [ 0.0117497774229421, -0.0275939821556603, -0.0007175509071987 ] - [ -0.0247232079553824, -0.0169906221661129, -0.0002859139788680 ] - [ 0.0170603875373678, 0.0055463632409308, -0.0240453952322368 ] - [ -0.0070054654624365, -0.0170478164034766, -0.0236705599749554 ] - [ 0.0154809689074806, 0.0256083616405270, 0.0021334047374103 ] - [ 0.0282183941337899, -0.0010099306217011, 0.0101342129763214 ] - [ 0.0152881193972634, 0.0218531822040960, -0.0137372425489834 ] - [ 0.0282790985780893, 0.0091362039051476, -0.0041015072612729 ] - [ 0.0140789284527091, 0.0245331228069177, -0.0099954819275607 ] - [ 0.0060468591129806, -0.0252883168049257, -0.0149645089475558 ] - [ -0.0120493714292085, 0.0268191465305109, -0.0059620489377360 ] - [ -0.0238927097449681, -0.0106776139308671, -0.0146672077024244 ] - [ 0.0204331501868161, 0.0063380416779159, 0.0210313005097644 ] - [ 0.0036015067537168, -0.0296788925063182, -0.0024884711574261 ] - [ 0.0248486285835517, -0.0080707866931337, 0.0147447638051829 ] - [ 0.0220435534090885, 0.0178415360945566, 0.0097857724726919 ] - [ 0.0282277066118732, 0.0077852909714039, -0.0065257814799907 ] - [ 0.0132283059840768, 0.0253654764367704, -0.0090335223433213 ] - [ 0.0275493637423846, 0.0079018794179979, 0.0088652613640662 ] - [ 0.0217161757040491, -0.0049615895603385, -0.0200945351234013 ] - [ 0.0092711331108223, 0.0233463284151512, 0.0164010682692719 ] - [ 0.0035327851174524, 0.0274377219502896, -0.0116056384353685 ] - [ 0.0041860667489308, 0.0176183232311807, -0.0239180168846653 ] - [ -0.0145770820729676, -0.0260142815102989, -0.0032811333012976 ] - [ 0.0197580118782114, 0.0096051626547929, 0.0204294350630513 ] - [ -0.0227373625572884, 0.0099445265921256, -0.0168558219852051 ] - [ 0.0282725730696228, -0.0097818579431150, -0.0022308893301899 ] - [ 0.0161381485954943, -0.0204055643188192, -0.0149389793741164 ] - [ 0.0112658416807984, -0.0198851526643918, -0.0194335152439547 ] - [ 0.0081234045476920, -0.0108996536928074, 0.0267433701677894 ] - [ -0.0021406837393082, -0.0118130083702245, 0.0274930956127764 ] - [ -0.0294648746495411, 0.0049220178167653, 0.0027558850662306 ] - [ 0.0039049820633094, -0.0245761745411589, -0.0167559768443301 ] - [ 0.0253669488410523, 0.0018135965901679, 0.0159131635416584 ] - [ 0.0226380244632009, -0.0095432221372922, 0.0172176293269954 ] - [ -0.0260142241413038, 0.0125648494408239, 0.0080860806856866 ] - [ 0.0106655742506582, -0.0049382562793459, 0.0276017961521202 ] - [ 0.0190826628686268, -0.0053727740177678, 0.0225163335646888 ] - [ -0.0129774331768036, 0.0268699877024997, -0.0030967707388682 ] - [ -0.0216677878185601, 0.0029065353194833, 0.0205440751431271 ] - [ 0.0204134914082870, -0.0125966969101386, -0.0180170085052401 ] - [ 0.0242889779679604, 0.0089490964111436, -0.0151644064406092 ] - [ -0.0271275748020124, 0.0064184099714545, 0.0110859685548696 ] - [ -0.0061166569625032, 0.0258702289691532, 0.0139038757433548 ] - [ 0.0183969279838628, -0.0085959948132091, 0.0220830684898600 ] - [ 0.0277558183171008, 0.0086350648958936, 0.0074195824540063 ] - [ 0.0279389231779290, -0.0011368591643567, 0.0108684922090510 ] - [ 0.0116833089905960, 0.0035302265709144, 0.0274050687170871 ] - [ 0.0006188912046401, 0.0271924868081653, -0.0126564463758424 ] - [ -0.0024851485152046, -0.0298952388447592, 0.0003142153277266 ] - [ 0.0017326240639538, 0.0212906017287909, -0.0210643844410183 ] - [ -0.0258489552660012, 0.0141198891961597, -0.0056973889409484 ] - [ -0.0265934294391632, -0.0125011773862651, -0.0060423567108688 ] - [ -0.0145072416277071, -0.0141329946407913, 0.0221313895370057 ] - [ 0.0229369833973612, -0.0056620905657596, 0.0184887945268023 ] - [ 0.0053841415563559, -0.0081588290395746, -0.0283627313283491 ] - [ 0.0263714855259132, -0.0126420314305810, 0.0066875849500960 ] - [ -0.0296797908099192, 0.0009913161379972, 0.0042576178543854 ] - [ 0.0221316562037261, -0.0077529442723923, -0.0187104689623016 ] - [ -0.0172232246205166, 0.0164178536295696, 0.0182705942943643 ] - [ 0.0064340808224871, -0.0008612335056892, -0.0292892622102091 ] - [ 0.0115161668305563, 0.0009422314963409, 0.0276855576309761 ] - [ -0.0248608206220000, -0.0100770564859626, 0.0134310286493425 ] - # 2 - [ -0.0121238125323294, -0.0021183368269786, -0.0273591998926942 ] - [ -0.0149188316054435, 0.0256703536236454, -0.0042966741050975 ] - [ 0.0051236369125941, 0.0150526999747497, -0.0254394294011889 ] - [ 0.0235500664348276, -0.0133093860171639, 0.0129712996558296 ] - [ 0.0060898828979201, -0.0249762393481241, -0.0154628844112228 ] - [ 0.0132629978925986, -0.0263309509077192, -0.0055474238341959 ] - [ 0.0021706878597769, 0.0151261289890786, 0.0258164353856448 ] - [ -0.0089438387971424, 0.0264759781453194, -0.0109101021452276 ] - [ 0.0120096059721870, 0.0273566081060348, -0.0027176013919708 ] - [ 0.0110495679640787, 0.0236056898951091, 0.0148552499939634 ] - [ 0.0214369968820380, 0.0207743256878556, 0.0029803618730613 ] - [ -0.0057043054213189, 0.0063549862428141, 0.0287589125231458 ] - [ 0.0195325179637918, 0.0049126241565637, -0.0222339125187291 ] - [ -0.0258435623694210, -0.0089000492614814, 0.0123652499853846 ] - [ 0.0209428929165182, 0.0063199264964344, 0.0205293391361465 ] - [ 0.0272007610377214, -0.0112409334917300, -0.0058103367547227 ] - [ -0.0169194813197929, -0.0106098122492849, -0.0223866709428647 ] - [ 0.0179454222173480, -0.0226810912616921, 0.0079705658908202 ] - [ 0.0004368260841675, -0.0065957679167005, 0.0292626900431456 ] - [ 0.0130270546401512, -0.0133302700874083, -0.0235074402434477 ] - [ -0.0032025934749028, -0.0290408849032236, 0.0068095814168148 ] - [ 0.0047781273310083, -0.0159927586514961, -0.0249279194864647 ] - [ 0.0165820566553545, -0.0028173105581562, -0.0248414604703008 ] - [ 0.0002145557894887, 0.0229536360063241, 0.0193153969646595 ] - [ 0.0008198091109440, -0.0278731711483235, -0.0110640970331012 ] - [ 0.0259240375859433, 0.0029551183456955, 0.0148057945009896 ] - [ -0.0050496105621041, 0.0145708447300552, 0.0257330899237482 ] - [ -0.0084272876623176, 0.0239206588230852, -0.0160244470770790 ] - [ 0.0052964022687832, -0.0179435008330638, -0.0234516289596494 ] - [ 0.0105958083006327, -0.0224154407304831, -0.0168901410093121 ] - [ -0.0223875555384847, 0.0190845373100303, 0.0058802884855529 ] - [ -0.0153762786017957, 0.0234981188214855, 0.0105550209953039 ] - [ 0.0273610452994321, 0.0022540354957092, 0.0120951446500862 ] - [ -0.0045511601296537, -0.0294534138549300, 0.0034326889990895 ] - [ 0.0081537367027171, -0.0093935648512138, 0.0272997713757607 ] - [ -0.0161095036400787, -0.0110935818591827, -0.0227467873336852 ] - [ -0.0014886974281194, 0.0093883729061175, 0.0284542129419035 ] - [ 0.0276833315689109, 0.0032669666628446, -0.0110887367210880 ] - [ 0.0230868315574201, 0.0176188846202750, 0.0075215100463104 ] - [ -0.0009863214592041, 0.0026517663242498, -0.0298662904516227 ] - [ -0.0220726626276893, -0.0004570587223376, 0.0203122785981421 ] - [ -0.0155796580242220, 0.0079407401692668, 0.0243766056171176 ] - [ 0.0049757966888646, -0.0209496294322598, 0.0208890994052419 ] - [ 0.0026320276140630, -0.0078776422146494, 0.0288273339692866 ] - [ -0.0066746446058756, 0.0182466846833321, 0.0228584255243512 ] - [ -0.0294640632126445, -0.0051193398482598, -0.0023793567448596 ] - [ 0.0052928342773108, 0.0282012910281225, 0.0087563171287968 ] - [ -0.0069237287011674, -0.0259271178885681, 0.0134106874866623 ] - [ -0.0291077485099237, 0.0046801432441929, 0.0055529483967414 ] - [ -0.0291440773632110, 0.0064343822307665, 0.0030366889790639 ] - [ -0.0069380175163438, 0.0068747344916188, -0.0283655061406042 ] - [ 0.0058985347775976, 0.0270810393364636, -0.0114814892733645 ] - [ 0.0079989710393328, -0.0257662230145878, 0.0131193831362012 ] - [ 0.0177171650661572, -0.0195810290558573, -0.0142367609775612 ] - [ -0.0057067375749963, -0.0063429326772656, 0.0287610909268373 ] - [ 0.0216859654702253, -0.0187544006871477, 0.0088312715103833 ] - [ -0.0269655344414124, 0.0003144681725128, -0.0131438602418573 ] - [ 0.0029295785766935, 0.0172009761543602, -0.0244037699690050 ] - [ -0.0070671014405763, 0.0058009317277494, 0.0285728064480652 ] - [ -0.0020418161917456, 0.0232212382993242, -0.0188839900043694 ] - [ 0.0016299669138005, 0.0003285434910863, 0.0299538856750569 ] - [ 0.0247654453488299, -0.0020172765029458, -0.0168108093851779 ] - [ 0.0246485725784503, 0.0093975599652035, -0.0142875378055589 ] - [ -0.0164720154690714, 0.0115929870467682, 0.0222323043726946 ] - [ 0.0178475452919751, -0.0133267462552187, 0.0200963419880314 ] - [ -0.0269786693590524, -0.0121516981319641, -0.0049484979665094 ] - [ 0.0285379167353104, 0.0085769524887051, 0.0034674478244073 ] - [ -0.0203091812679515, 0.0201186756920442, 0.0090981341287012 ] - [ 0.0037744449586947, 0.0074628865036968, 0.0288107426194939 ] - [ -0.0265555558890769, 0.0136518208195304, -0.0029034875122083 ] - [ -0.0072030184231193, 0.0194918374745345, 0.0216375783640992 ] - [ 0.0269454236790892, 0.0078333790179212, 0.0106104814177289 ] - # 3 - [ -0.0141279500320017, -0.0058511558245526, 0.0258101724792777 ] - [ -0.0103010219455773, -0.0178201194882338, -0.0218250381053918 ] - [ 0.0169809171001419, 0.0041468421453513, 0.0243813895145385 ] - [ 0.0236119800055234, -0.0173334917477388, 0.0064826278660613 ] - [ 0.0288278564636827, -0.0039622554054576, 0.0072976176805331 ] - [ -0.0116591484687698, -0.0276301945444683, 0.0007978761921624 ] - [ 0.0160310565376529, -0.0249782982326137, 0.0043691925671895 ] - [ 0.0250308611817732, -0.0068970905038386, -0.0150295086772874 ] - [ 0.0268762492151472, -0.0118688626777266, -0.0060660800244117 ] - [ 0.0249395600452129, -0.0098198205517603, -0.0134755136852903 ] - [ 0.0113942682988367, -0.0267991397867566, 0.0072094907326387 ] - [ -0.0189248988342972, -0.0230105077243115, 0.0035163529943706 ] - [ 0.0023098909984076, 0.0206119546663669, 0.0216751407932477 ] - [ -0.0164597156623213, -0.0131247667169465, -0.0213733071596622 ] - 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