# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/ae05b523-1283-4913-89e2-9a0648ec4d56/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 Li5ReN4 / Pmmn (59) / materials id 3838](https://mdr.nims.go.jp/datasets/8ff8ef16-4e0f-444b-8c70-1684220d4487) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.583235700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.672105050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.859187500000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.302050490000005 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.697949509999995 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.762110409999994, 0.301695580000003, 0.245023140000010 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.237889590000006, 0.698304419999997, 0.245023140000010 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.262110409999994, 0.198304419999997, 0.754976859999990 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.737889590000006, 0.801695580000003, 0.754976859999990 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.737889590000006, 0.198304419999997, 0.754976859999990 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.262110409999994, 0.801695580000003, 0.754976859999990 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.762110409999994, 0.698304419999997, 0.245023140000010 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.237889590000006, 0.301695580000003, 0.245023140000010 ] mass: 6.941000 - symbol: N # 11 coordinates: [ 0.731453339999994, 0.000000000000000, 0.072030070000001 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.000000000000000, 0.730361500000004, 0.517191669999995 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.500000000000000, 0.230361500000004, 0.482808330000005 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.500000000000000, 0.769638499999996, 0.482808330000005 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.268546660000006, 0.000000000000000, 0.072030070000001 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.231453339999994, 0.500000000000000, 0.927969929999999 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.768546660000006, 0.500000000000000, 0.927969929999999 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.000000000000000, 0.269638499999996, 0.517191669999995 ] mass: 14.006700 - symbol: Re # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.278195669999995 ] mass: 186.207000 - symbol: Re # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.721804330000005 ] mass: 186.207000 reciprocal_lattice: # without 2pi - [ 0.151900986926535, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.149877736112683, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.205795722021428 ] # c*unit_cell: lattice: - [ 6.583235700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.672105050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.859187500000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.302050490000005 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.697949509999995 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.762110409999994, 0.301695580000003, 0.245023140000010 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.237889590000006, 0.698304419999997, 0.245023140000010 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.262110409999994, 0.198304419999997, 0.754976859999990 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.737889590000006, 0.801695580000003, 0.754976859999990 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.737889590000006, 0.198304419999997, 0.754976859999990 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.262110409999994, 0.801695580000003, 0.754976859999990 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.762110409999994, 0.698304419999997, 0.245023140000010 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.237889590000006, 0.301695580000003, 0.245023140000010 ] mass: 6.941000 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.731453339999994, 0.000000000000000, 0.072030070000001 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.000000000000000, 0.730361500000004, 0.517191669999995 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.500000000000000, 0.230361500000004, 0.482808330000005 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.500000000000000, 0.769638499999996, 0.482808330000005 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.268546660000006, 0.000000000000000, 0.072030070000001 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.231453339999994, 0.500000000000000, 0.927969929999999 ] mass: 14.006700 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.768546660000006, 0.500000000000000, 0.927969929999999 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.000000000000000, 0.269638499999996, 0.517191669999995 ] mass: 14.006700 reduced_to: 18 - symbol: Re # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.278195669999995 ] mass: 186.207000 reduced_to: 19 - symbol: Re # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.721804330000005 ] mass: 186.207000 reduced_to: 20supercell: lattice: - [ 13.166471400000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.672105050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.718375000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.151025245000003 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.151025245000003 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.651025245000002 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.651025245000002 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.500000000000000, 0.348974754999998 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.500000000000000, 0.348974754999998 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.848974754999998 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.848974754999998 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.381055204999997, 0.301695580000003, 0.122511570000005 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.881055204999997, 0.301695580000003, 0.122511570000005 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.381055204999997, 0.301695580000003, 0.622511570000005 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.881055204999997, 0.301695580000003, 0.622511570000005 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.118944795000003, 0.698304419999997, 0.122511570000005 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.618944795000003, 0.698304419999997, 0.122511570000005 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.118944795000003, 0.698304419999997, 0.622511570000005 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.618944795000003, 0.698304419999997, 0.622511570000005 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.131055204999997, 0.198304419999997, 0.377488429999995 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.631055204999997, 0.198304419999997, 0.377488429999995 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.131055204999997, 0.198304419999997, 0.877488429999995 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.631055204999997, 0.198304419999997, 0.877488429999995 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.368944795000003, 0.801695580000003, 0.377488429999995 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.868944795000003, 0.801695580000003, 0.377488429999995 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.368944795000003, 0.801695580000003, 0.877488429999995 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.868944795000003, 0.801695580000003, 0.877488429999995 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.368944795000003, 0.198304419999997, 0.377488429999995 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.868944795000003, 0.198304419999997, 0.377488429999995 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.368944795000003, 0.198304419999997, 0.877488429999995 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.868944795000003, 0.198304419999997, 0.877488429999995 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.131055204999997, 0.801695580000003, 0.377488429999995 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.631055204999997, 0.801695580000003, 0.377488429999995 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.131055204999997, 0.801695580000003, 0.877488429999995 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.631055204999997, 0.801695580000003, 0.877488429999995 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.381055204999997, 0.698304419999997, 0.122511570000005 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.881055204999997, 0.698304419999997, 0.122511570000005 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.381055204999997, 0.698304419999997, 0.622511570000005 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.881055204999997, 0.698304419999997, 0.622511570000005 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.118944795000003, 0.301695580000003, 0.122511570000005 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.618944795000003, 0.301695580000003, 0.122511570000005 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.118944795000003, 0.301695580000003, 0.622511570000005 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.618944795000003, 0.301695580000003, 0.622511570000005 ] mass: 6.941000 reduced_to: 37 - symbol: N # 41 coordinates: [ 0.365726669999997, 0.000000000000000, 0.036015035000001 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.865726669999997, 0.000000000000000, 0.036015035000001 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.365726669999997, 0.000000000000000, 0.536015035000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 44 coordinates: [ 0.865726669999997, 0.000000000000000, 0.536015035000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 45 coordinates: [ 0.000000000000000, 0.730361500000004, 0.258595834999997 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.500000000000000, 0.730361500000004, 0.258595834999997 ] mass: 14.006700 reduced_to: 45 - symbol: N # 47 coordinates: [ 0.000000000000000, 0.730361500000004, 0.758595834999997 ] mass: 14.006700 reduced_to: 45 - symbol: N # 48 coordinates: [ 0.500000000000000, 0.730361500000004, 0.758595834999997 ] mass: 14.006700 reduced_to: 45 - symbol: N # 49 coordinates: [ 0.250000000000000, 0.230361500000004, 0.241404165000003 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.750000000000000, 0.230361500000004, 0.241404165000003 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.250000000000000, 0.230361500000004, 0.741404165000003 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.750000000000000, 0.230361500000004, 0.741404165000003 ] mass: 14.006700 reduced_to: 49 - symbol: N # 53 coordinates: [ 0.250000000000000, 0.769638499999996, 0.241404165000003 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.750000000000000, 0.769638499999996, 0.241404165000003 ] mass: 14.006700 reduced_to: 53 - symbol: N # 55 coordinates: [ 0.250000000000000, 0.769638499999996, 0.741404165000003 ] mass: 14.006700 reduced_to: 53 - symbol: N # 56 coordinates: [ 0.750000000000000, 0.769638499999996, 0.741404165000003 ] mass: 14.006700 reduced_to: 53 - symbol: N # 57 coordinates: [ 0.134273330000003, 0.000000000000000, 0.036015035000001 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.634273330000003, 0.000000000000000, 0.036015035000001 ] mass: 14.006700 reduced_to: 57 - symbol: N # 59 coordinates: [ 0.134273330000003, 0.000000000000000, 0.536015035000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 60 coordinates: [ 0.634273330000003, 0.000000000000000, 0.536015035000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 61 coordinates: [ 0.115726669999997, 0.500000000000000, 0.463984965000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.615726669999997, 0.500000000000000, 0.463984965000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 63 coordinates: [ 0.115726669999997, 0.500000000000000, 0.963984965000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 64 coordinates: [ 0.615726669999997, 0.500000000000000, 0.963984965000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 65 coordinates: [ 0.384273330000003, 0.500000000000000, 0.463984965000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 66 coordinates: [ 0.884273330000003, 0.500000000000000, 0.463984965000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 67 coordinates: [ 0.384273330000003, 0.500000000000000, 0.963984965000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 68 coordinates: [ 0.884273330000003, 0.500000000000000, 0.963984965000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 69 coordinates: [ 0.000000000000000, 0.269638499999996, 0.258595834999997 ] mass: 14.006700 reduced_to: 69 - symbol: N # 70 coordinates: [ 0.500000000000000, 0.269638499999996, 0.258595834999997 ] mass: 14.006700 reduced_to: 69 - symbol: N # 71 coordinates: [ 0.000000000000000, 0.269638499999996, 0.758595834999997 ] mass: 14.006700 reduced_to: 69 - symbol: N # 72 coordinates: [ 0.500000000000000, 0.269638499999996, 0.758595834999997 ] mass: 14.006700 reduced_to: 69 - symbol: Re # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.139097834999998 ] mass: 186.207000 reduced_to: 73 - symbol: Re # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.139097834999998 ] mass: 186.207000 reduced_to: 73 - symbol: Re # 75 coordinates: [ 0.250000000000000, 0.000000000000000, 0.639097834999998 ] mass: 186.207000 reduced_to: 73 - symbol: Re # 76 coordinates: [ 0.750000000000000, 0.000000000000000, 0.639097834999998 ] mass: 186.207000 reduced_to: 73 - symbol: Re # 77 coordinates: [ 0.000000000000000, 0.500000000000000, 0.360902165000002 ] mass: 186.207000 reduced_to: 77 - symbol: Re # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.360902165000002 ] mass: 186.207000 reduced_to: 77 - symbol: Re # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.860902165000002 ] mass: 186.207000 reduced_to: 77 - symbol: Re # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.860902165000002 ] mass: 186.207000 reduced_to: 77nac: born_effective_charge: - # 1 (Li) - [ 1.447351111000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.498529340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.804921410000000 ] - # 2 (Li) - [ 1.447351111000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.498529340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.804921410000000 ] - # 3 (Li) - [ 0.862363651000000, 0.505450600000000, -0.048276310000000 ] - [ 0.520745680000000, 0.937781290000000, -0.032156340000000 ] - [ 0.232512700000000, -0.305984020000000, 0.960768480000000 ] - # 4 (Li) - [ 0.862363651000000, 0.505450600000000, 0.048276310000000 ] - [ 0.520745680000000, 0.937781290000000, 0.032156340000000 ] - [ -0.232512700000000, 0.305984020000000, 0.960768480000000 ] - # 5 (Li) - [ 0.862363651000000, -0.505450600000000, 0.048276310000000 ] - [ -0.520745680000000, 0.937781290000000, -0.032156340000000 ] - [ -0.232512700000000, -0.305984020000000, 0.960768480000000 ] - # 6 (Li) - [ 0.862363651000000, -0.505450600000000, -0.048276310000000 ] - [ -0.520745680000000, 0.937781290000000, 0.032156340000000 ] - [ 0.232512700000000, 0.305984020000000, 0.960768480000000 ] - # 7 (Li) - [ 0.862363651000000, 0.505450600000000, -0.048276310000000 ] - [ 0.520745680000000, 0.937781290000000, -0.032156340000000 ] - [ 0.232512700000000, -0.305984020000000, 0.960768480000000 ] - # 8 (Li) - [ 0.862363651000000, 0.505450600000000, 0.048276310000000 ] - [ 0.520745680000000, 0.937781290000000, 0.032156340000000 ] - [ -0.232512700000000, 0.305984020000000, 0.960768480000000 ] - # 9 (Li) - [ 0.862363651000000, -0.505450600000000, -0.048276310000000 ] - [ -0.520745680000000, 0.937781290000000, 0.032156340000000 ] - [ 0.232512700000000, 0.305984020000000, 0.960768480000000 ] - # 10 (Li) - [ 0.862363651000000, -0.505450600000000, 0.048276310000000 ] - [ -0.520745680000000, 0.937781290000000, -0.032156340000000 ] - [ -0.232512700000000, -0.305984020000000, 0.960768480000000 ] - # 11 (N) - [ -2.571965739000000, 0.000000000000000, 1.039693880000000 ] - [ 0.000000000000000, -1.212917140000000, 0.000000000000000 ] - [ 0.835937710000000, 0.000000000000000, -1.713234310000000 ] - # 12 (N) - [ -1.188679139000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.718240880000000, 1.084287410000000 ] - [ 0.000000000000000, 0.875298030000000, -1.572302590000000 ] - # 13 (N) - [ -1.188679139000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.718240880000000, -1.084287410000000 ] - [ 0.000000000000000, -0.875298030000000, -1.572302590000000 ] - # 14 (N) - [ -1.188679139000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.718240880000000, 1.084287410000000 ] - [ 0.000000000000000, 0.875298030000000, -1.572302590000000 ] - # 15 (N) - [ -2.571965739000000, 0.000000000000000, -1.039693880000000 ] - [ 0.000000000000000, -1.212917140000000, 0.000000000000000 ] - [ -0.835937710000000, 0.000000000000000, -1.713234310000000 ] - # 16 (N) - [ -2.571965739000000, 0.000000000000000, -1.039693880000000 ] - [ 0.000000000000000, -1.212917140000000, 0.000000000000000 ] - [ -0.835937710000000, 0.000000000000000, -1.713234310000000 ] - # 17 (N) - [ -2.571965739000000, 0.000000000000000, 1.039693880000000 ] - [ 0.000000000000000, -1.212917140000000, 0.000000000000000 ] - [ 0.835937710000000, 0.000000000000000, -1.713234310000000 ] - # 18 (N) - [ -1.188679139000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.718240880000000, -1.084287410000000 ] - [ 0.000000000000000, -0.875298030000000, -1.572302590000000 ] - # 19 (Re) - [ 2.624484041000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.612661540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.923078470000000 ] - # 20 (Re) - [ 2.624484041000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.612661540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.923078470000000 ] dielectric_constant: - [ 4.479709950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.734067490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.157970120000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0257686825441887, 0.0013116771551858, -0.0153053749701661 ] - [ 0.0016493793377457, 0.0287385512066790, 0.0084483857831723 ] - [ 0.0088513685423715, 0.0093699319851854, 0.0270898071148562 ] - [ -0.0260575462305227, 0.0033330374050639, -0.0144877584912442 ] - [ -0.0134395439683607, -0.0047547346738396, 0.0263964231687531 ] - [ -0.0125900894608105, -0.0049816452267340, -0.0267707463139104 ] - [ -0.0253136504950241, 0.0046270735546951, 0.0154210664007132 ] - [ -0.0048586650699740, 0.0262565206113246, -0.0136743738110709 ] - [ -0.0154518243845951, -0.0014052150666816, 0.0256761853436994 ] - [ 0.0093283727950538, -0.0113116681087945, 0.0261730324111094 ] - [ -0.0160626042829646, 0.0193794795737877, 0.0163226381169843 ] - [ 0.0296433576176022, -0.0045344830752227, 0.0008425036471533 ] - 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[ 1.0944230799999999, 0.1223168500000000, -1.1927653800000000 ] - [ -1.5999932500000000, 1.7865219800000001, 1.1387562000000000 ] - # 129 - [ -0.1017439100000000, -0.0814182300000000, 0.0866647500000000 ] - [ -0.0142650900000000, 0.0986704000000000, 0.1012557300000000 ] - [ 0.0135994600000000, 0.0759338400000000, 0.0693023400000000 ] - [ -0.0494406800000000, -0.1773001400000000, -0.0151425200000000 ] - [ -0.0526192400000000, -0.1131078100000000, -0.0286372200000000 ] - [ -0.0685246500000000, 0.2180474200000000, 0.0142264100000000 ] - [ 0.0310134900000000, -0.0660768500000000, 0.1204586800000000 ] - [ 0.0140390900000000, 0.1493447400000000, 0.0392712800000000 ] - [ -0.0421890200000000, -0.0384730500000000, -0.1837579500000000 ] - [ -0.0225919200000000, 0.0641376300000000, -0.1984160300000000 ] - [ -0.0584003800000000, 0.0421326400000000, 0.0156432100000000 ] - [ 0.1217944200000000, -0.0499005600000000, 0.2510043300000000 ] - [ -0.1004796900000000, -0.1803820500000000, -0.0201743200000000 ] - 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