# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4022a1f9-f7e8-4b64-a937-71371fa133ad/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 [Ab-initio phonon calculation for Cs3BAs2 / C2/c (15) / materials id 573658](https://mdr.nims.go.jp/datasets/028986a7-2eeb-465d-af24-5c0caf13d352) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.957208620000000, -4.872470390000000, -0.006068450000000 ] # a - [ 4.957208620000000, 4.872470390000000, -0.006068450000000 ] # b - [ -3.456094790000000, 0.000000000000000, 9.340665980000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.150304560000000, 0.258124000000000, 0.981647490000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.652010280000000, 0.347989720000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.849695440000000, 0.741876000000000, 0.018352510000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.347989720000000, 0.652010280000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.258124000000000, 0.150304560000000, 0.481647490000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.741876000000000, 0.849695440000000, 0.518352510000000 ] mass: 132.905452 - symbol: B # 7 coordinates: [ 0.286995730000000, 0.713004270000000, 0.250000000000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.713004270000000, 0.286995730000000, 0.750000000000000 ] mass: 10.811000 - symbol: As # 9 coordinates: [ 0.838321310000000, 0.407477410000000, 0.643810420000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.407477410000000, 0.838321310000000, 0.143810420000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.592522590000000, 0.161678690000000, 0.856189580000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.161678690000000, 0.592522590000000, 0.356189580000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.100908921732571, -0.102617350128217, 0.037336823670945 ] # a* - [ 0.100908921732571, 0.102617350128217, 0.037336823670945 ] # b* - [ 0.000131117148905, 0.000000000000000, 0.107107261456234 ] # c*unit_cell: lattice: - [ 9.914417240000001, 0.000000000000000, -0.012136900000000 ] # a - [ 0.000000000000000, 9.744940780000000, 0.000000000000000 ] # b - [ -3.456094790000000, 0.000000000000000, 9.340665980000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.704214280000000, 0.553909720000000, 0.981647490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.347989720000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.295785720000000, 0.446090280000000, 0.018352510000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.652010280000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.704214280000000, 0.446090280000000, 0.481647490000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.295785720000000, 0.553909720000000, 0.518352510000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.204214280000000, 0.053909720000000, 0.981647490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.847989720000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 9 coordinates: [ 0.795785720000000, 0.946090280000000, 0.018352510000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.152010280000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 11 coordinates: [ 0.204214280000000, 0.946090280000000, 0.481647490000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 12 coordinates: [ 0.795785720000000, 0.053909720000000, 0.518352510000000 ] mass: 132.905452 reduced_to: 6 - symbol: B # 13 coordinates: [ 0.000000000000000, 0.713004270000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.000000000000000, 0.286995730000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.500000000000000, 0.213004270000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 16 coordinates: [ 0.500000000000000, 0.786995730000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 14 - symbol: As # 17 coordinates: [ 0.122899360000000, 0.284578050000000, 0.643810420000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.122899360000000, 0.715421950000000, 0.143810420000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.877100640000000, 0.284578050000000, 0.856189580000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.877100640000000, 0.715421950000000, 0.356189580000000 ] mass: 74.921600 reduced_to: 20 - symbol: As # 21 coordinates: [ 0.622899360000000, 0.784578050000000, 0.643810420000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 22 coordinates: [ 0.622899360000000, 0.215421950000000, 0.143810420000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 23 coordinates: [ 0.377100640000000, 0.784578050000000, 0.856189580000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 24 coordinates: [ 0.377100640000000, 0.215421950000000, 0.356189580000000 ] mass: 74.921600 reduced_to: 20supercell: lattice: - [ 19.828834480000001, 0.000000000000000, -0.024273800000000 ] # a - [ 0.000000000000000, 19.489881560000001, 0.000000000000000 ] # b - [ -3.456094790000000, 0.000000000000000, 9.340665980000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.352107140000000, 0.276954860000000, 0.981647490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.852107140000000, 0.276954860000000, 0.981647490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.352107140000000, 0.776954860000000, 0.981647490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.852107140000000, 0.776954860000000, 0.981647490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.173994860000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.173994860000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.673994860000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.673994860000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.147892860000000, 0.223045140000000, 0.018352510000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.647892860000000, 0.223045140000000, 0.018352510000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.147892860000000, 0.723045140000000, 0.018352510000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.647892860000000, 0.723045140000000, 0.018352510000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.326005140000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.326005140000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.826005140000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.826005140000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.352107140000000, 0.223045140000000, 0.481647490000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.852107140000000, 0.223045140000000, 0.481647490000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.352107140000000, 0.723045140000000, 0.481647490000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.852107140000000, 0.723045140000000, 0.481647490000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.147892860000000, 0.276954860000000, 0.518352510000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.647892860000000, 0.276954860000000, 0.518352510000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.147892860000000, 0.776954860000000, 0.518352510000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.647892860000000, 0.776954860000000, 0.518352510000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 25 coordinates: [ 0.102107140000000, 0.026954860000000, 0.981647490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.602107140000000, 0.026954860000000, 0.981647490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.102107140000000, 0.526954860000000, 0.981647490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 28 coordinates: [ 0.602107140000000, 0.526954860000000, 0.981647490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 29 coordinates: [ 0.250000000000000, 0.423994860000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 30 coordinates: [ 0.750000000000000, 0.423994860000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 31 coordinates: [ 0.250000000000000, 0.923994860000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 32 coordinates: [ 0.750000000000000, 0.923994860000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 33 coordinates: [ 0.397892860000000, 0.473045140000000, 0.018352510000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 34 coordinates: [ 0.897892860000000, 0.473045140000000, 0.018352510000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 35 coordinates: [ 0.397892860000000, 0.973045140000000, 0.018352510000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 36 coordinates: [ 0.897892860000000, 0.973045140000000, 0.018352510000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 37 coordinates: [ 0.250000000000000, 0.076005140000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 38 coordinates: [ 0.750000000000000, 0.076005140000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 39 coordinates: [ 0.250000000000000, 0.576005140000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 40 coordinates: [ 0.750000000000000, 0.576005140000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 41 coordinates: [ 0.102107140000000, 0.473045140000000, 0.481647490000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 42 coordinates: [ 0.602107140000000, 0.473045140000000, 0.481647490000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 43 coordinates: [ 0.102107140000000, 0.973045140000000, 0.481647490000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 44 coordinates: [ 0.602107140000000, 0.973045140000000, 0.481647490000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 45 coordinates: [ 0.397892860000000, 0.026954860000000, 0.518352510000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 46 coordinates: [ 0.897892860000000, 0.026954860000000, 0.518352510000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 47 coordinates: [ 0.397892860000000, 0.526954860000000, 0.518352510000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 48 coordinates: [ 0.897892860000000, 0.526954860000000, 0.518352510000000 ] mass: 132.905452 reduced_to: 21 - symbol: B # 49 coordinates: [ 0.000000000000000, 0.356502135000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 50 coordinates: [ 0.500000000000000, 0.356502135000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 51 coordinates: [ 0.000000000000000, 0.856502135000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 52 coordinates: [ 0.500000000000000, 0.856502135000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 53 coordinates: [ 0.000000000000000, 0.143497865000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 54 coordinates: [ 0.500000000000000, 0.143497865000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 55 coordinates: [ 0.000000000000000, 0.643497865000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 56 coordinates: [ 0.500000000000000, 0.643497865000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 57 coordinates: [ 0.250000000000000, 0.106502135000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 58 coordinates: [ 0.750000000000000, 0.106502135000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 59 coordinates: [ 0.250000000000000, 0.606502135000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 60 coordinates: [ 0.750000000000000, 0.606502135000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 61 coordinates: [ 0.250000000000000, 0.393497865000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 62 coordinates: [ 0.750000000000000, 0.393497865000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 63 coordinates: [ 0.250000000000000, 0.893497865000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 64 coordinates: [ 0.750000000000000, 0.893497865000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 53 - symbol: As # 65 coordinates: [ 0.061449680000000, 0.142289025000000, 0.643810420000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 66 coordinates: [ 0.561449680000000, 0.142289025000000, 0.643810420000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 67 coordinates: [ 0.061449680000000, 0.642289025000000, 0.643810420000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 68 coordinates: [ 0.561449680000000, 0.642289025000000, 0.643810420000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 69 coordinates: [ 0.061449680000000, 0.357710975000000, 0.143810420000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 70 coordinates: [ 0.561449680000000, 0.357710975000000, 0.143810420000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 71 coordinates: [ 0.061449680000000, 0.857710975000000, 0.143810420000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 72 coordinates: [ 0.561449680000000, 0.857710975000000, 0.143810420000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 73 coordinates: [ 0.438550320000000, 0.142289025000000, 0.856189580000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.938550320000000, 0.142289025000000, 0.856189580000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.438550320000000, 0.642289025000000, 0.856189580000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.938550320000000, 0.642289025000000, 0.856189580000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.438550320000000, 0.357710975000000, 0.356189580000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 78 coordinates: [ 0.938550320000000, 0.357710975000000, 0.356189580000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 79 coordinates: [ 0.438550320000000, 0.857710975000000, 0.356189580000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 80 coordinates: [ 0.938550320000000, 0.857710975000000, 0.356189580000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 81 coordinates: [ 0.311449680000000, 0.392289025000000, 0.643810420000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 82 coordinates: [ 0.811449680000000, 0.392289025000000, 0.643810420000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 83 coordinates: [ 0.311449680000000, 0.892289025000000, 0.643810420000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 84 coordinates: [ 0.811449680000000, 0.892289025000000, 0.643810420000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 85 coordinates: [ 0.311449680000000, 0.107710975000000, 0.143810420000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 86 coordinates: [ 0.811449680000000, 0.107710975000000, 0.143810420000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 87 coordinates: [ 0.311449680000000, 0.607710975000000, 0.143810420000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 88 coordinates: [ 0.811449680000000, 0.607710975000000, 0.143810420000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 89 coordinates: [ 0.188550320000000, 0.392289025000000, 0.856189580000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 90 coordinates: [ 0.688550320000000, 0.392289025000000, 0.856189580000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 91 coordinates: [ 0.188550320000000, 0.892289025000000, 0.856189580000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 92 coordinates: [ 0.688550320000000, 0.892289025000000, 0.856189580000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 93 coordinates: [ 0.188550320000000, 0.107710975000000, 0.356189580000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 94 coordinates: [ 0.688550320000000, 0.107710975000000, 0.356189580000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 95 coordinates: [ 0.188550320000000, 0.607710975000000, 0.356189580000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 96 coordinates: [ 0.688550320000000, 0.607710975000000, 0.356189580000000 ] mass: 74.921600 reduced_to: 77born_effective_charge:- # 1 (Cs) - [ 1.045119390000000, -0.120723700000000, 0.133541890000000 ] - [ -0.106782450000000, 1.222683160000000, -0.100403580000000 ] - [ 0.115855840000000, -0.089955150000000, 1.115743510000000 ]- # 2 (Cs) - [ 1.361512390000000, 0.000000000000000, -0.120443220000000 ] - [ 0.000000000000000, 1.153342320000000, -0.000000000000000 ] - [ -0.082196290000000, -0.000000000000000, 1.367984180000000 ]- # 3 (Cs) - [ 1.045119390000000, -0.120723700000000, 0.133541890000000 ] - [ -0.106782450000000, 1.222683160000000, -0.100403580000000 ] - [ 0.115855840000000, -0.089955150000000, 1.115743510000000 ]- # 4 (Cs) - [ 1.361512390000000, 0.000000000000000, -0.120443220000000 ] - [ 0.000000000000000, 1.153342320000000, -0.000000000000000 ] - [ -0.082196290000000, -0.000000000000000, 1.367984180000000 ]- # 5 (Cs) - [ 1.045119390000000, 0.120723700000000, 0.133541890000000 ] - [ 0.106782450000000, 1.222683160000000, 0.100403580000000 ] - [ 0.115855840000000, 0.089955150000000, 1.115743510000000 ]- # 6 (Cs) - [ 1.045119390000000, 0.120723700000000, 0.133541890000000 ] - [ 0.106782450000000, 1.222683160000000, 0.100403580000000 ] - [ 0.115855840000000, 0.089955150000000, 1.115743510000000 ]- # 7 (B) - [ 2.291178620000000, 0.000000000000000, -2.053669560000000 ] - [ 0.000000000000000, -1.044719980000000, -0.000000000000000 ] - [ -2.119723950000000, -0.000000000000000, 0.322452370000000 ]- # 8 (B) - [ 2.291178620000000, 0.000000000000001, -2.053669560000000 ] - [ 0.000000000000000, -1.044719980000000, -0.000000000000000 ] - [ -2.119723950000000, -0.000000000000000, 0.322452370000000 ]- # 9 (As) - [ -2.871464900000000, 0.089470730000000, 0.953514500000000 ] - [ 0.040433180000000, -1.276994330000000, 0.019176300000000 ] - [ 0.985104280000000, 0.000465310000000, -1.960961790000000 ]- # 10 (As) - [ -2.871464900000000, -0.089470730000000, 0.953514500000000 ] - [ -0.040433180000000, -1.276994330000000, -0.019176300000000 ] - [ 0.985104280000000, -0.000465310000000, -1.960961790000000 ]- # 11 (As) - [ -2.871464900000000, -0.089470730000000, 0.953514500000000 ] - [ -0.040433180000000, -1.276994330000000, -0.019176300000000 ] - [ 0.985104280000000, -0.000465310000000, -1.960961790000000 ]- # 12 (As) - [ -2.871464900000000, 0.089470730000000, 0.953514500000000 ] - [ 0.040433180000000, -1.276994330000000, 0.019176300000000 ] - [ 0.985104280000000, 0.000465310000000, -1.960961790000000 ]dielectric_constant: - [ 5.892681960000000, 0.000000000000000, -0.982529370000000 ] - [ 0.000000000000000, 4.360205050000000, 0.000000000000000 ] - [ -0.982535520000000, 0.000000000000000, 5.095612070000000 ]displacements:- atom: 1 displacement: [ 0.0099999925070872, 0.0000000000000000, -0.0000122416583972 ] forces: - 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