# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fa60f875-abf1-4786-8480-d8d94e9ce2e3/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 Ca3AsN / Pnma (62) / materials id 4192](https://mdr.nims.go.jp/datasets/fa743d33-7552-49bf-a86c-c6c3fde0cee3) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.647266570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.443961359999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.645640340000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 - symbol: Ca # 5 coordinates: [ 0.494574150000000, 0.250000000000000, 0.036796430000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.994574150000000, 0.250000000000000, 0.463203570000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.005425850000000, 0.750000000000000, 0.536796430000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.505425850000000, 0.750000000000000, 0.963203570000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.282559930000000, 0.019027700000000, 0.717447560000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.782559930000000, 0.480972300000000, 0.782552440000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.217440070000000, 0.980972300000000, 0.217447560000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.717440070000000, 0.519027700000000, 0.282552440000000 ] mass: 40.078000 - symbol: Ca # 13 coordinates: [ 0.717440070000000, 0.980972300000000, 0.282552440000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.217440070000000, 0.519027700000000, 0.217447560000000 ] mass: 40.078000 - symbol: Ca # 15 coordinates: [ 0.782559930000000, 0.019027700000000, 0.782552440000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.282559930000000, 0.480972300000000, 0.717447560000000 ] mass: 40.078000 - symbol: As # 17 coordinates: [ 0.983391120000000, 0.750000000000000, 0.002157580000000 ] mass: 74.921600 - symbol: As # 18 coordinates: [ 0.483391120000000, 0.750000000000000, 0.497842420000000 ] mass: 74.921600 - symbol: As # 19 coordinates: [ 0.516608880000000, 0.250000000000000, 0.502157580000000 ] mass: 74.921600 - symbol: As # 20 coordinates: [ 0.016608880000000, 0.250000000000000, 0.997842420000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.150437776109827, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.105887769113024, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.150474589180070 ] # c*unit_cell: lattice: - [ 6.647266570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.443961359999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.645640340000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.494574150000000, 0.250000000000000, 0.036796430000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.994574150000000, 0.250000000000000, 0.463203570000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.005425850000000, 0.750000000000000, 0.536796430000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.505425850000000, 0.750000000000000, 0.963203570000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.282559930000000, 0.019027700000000, 0.717447560000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.782559930000000, 0.480972300000000, 0.782552440000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.217440070000000, 0.980972300000000, 0.217447560000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.717440070000000, 0.519027700000000, 0.282552440000000 ] mass: 40.078000 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.717440070000000, 0.980972300000000, 0.282552440000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.217440070000000, 0.519027700000000, 0.217447560000000 ] mass: 40.078000 reduced_to: 14 - symbol: Ca # 15 coordinates: [ 0.782559930000000, 0.019027700000000, 0.782552440000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.282559930000000, 0.480972300000000, 0.717447560000000 ] mass: 40.078000 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.983391120000000, 0.750000000000000, 0.002157580000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.483391120000000, 0.750000000000000, 0.497842420000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.516608880000000, 0.250000000000000, 0.502157580000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.016608880000000, 0.250000000000000, 0.997842420000000 ] mass: 74.921600 reduced_to: 20supercell: lattice: - [ 13.294533140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.443961359999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.291280680000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 7 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 9 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: Ca # 17 coordinates: [ 0.247287075000000, 0.250000000000000, 0.018398215000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.747287075000000, 0.250000000000000, 0.018398215000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.247287075000000, 0.250000000000000, 0.518398215000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.747287075000000, 0.250000000000000, 0.518398215000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 21 coordinates: [ 0.497287075000000, 0.250000000000000, 0.231601785000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.997287075000000, 0.250000000000000, 0.231601785000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 23 coordinates: [ 0.497287075000000, 0.250000000000000, 0.731601785000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 24 coordinates: [ 0.997287075000000, 0.250000000000000, 0.731601785000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 25 coordinates: [ 0.002712925000000, 0.750000000000000, 0.268398215000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.502712925000000, 0.750000000000000, 0.268398215000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.002712925000000, 0.750000000000000, 0.768398215000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.502712925000000, 0.750000000000000, 0.768398215000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 29 coordinates: [ 0.252712925000000, 0.750000000000000, 0.481601785000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 30 coordinates: [ 0.752712925000000, 0.750000000000000, 0.481601785000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 31 coordinates: [ 0.252712925000000, 0.750000000000000, 0.981601785000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 32 coordinates: [ 0.752712925000000, 0.750000000000000, 0.981601785000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 33 coordinates: [ 0.141279965000000, 0.019027700000000, 0.358723780000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 34 coordinates: [ 0.641279965000000, 0.019027700000000, 0.358723780000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 35 coordinates: [ 0.141279965000000, 0.019027700000000, 0.858723780000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 36 coordinates: [ 0.641279965000000, 0.019027700000000, 0.858723780000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 37 coordinates: [ 0.391279965000000, 0.480972300000000, 0.391276220000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 38 coordinates: [ 0.891279965000000, 0.480972300000000, 0.391276220000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 39 coordinates: [ 0.391279965000000, 0.480972300000000, 0.891276220000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 40 coordinates: [ 0.891279965000000, 0.480972300000000, 0.891276220000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 41 coordinates: [ 0.108720035000000, 0.980972300000000, 0.108723780000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 42 coordinates: [ 0.608720035000000, 0.980972300000000, 0.108723780000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 43 coordinates: [ 0.108720035000000, 0.980972300000000, 0.608723780000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 44 coordinates: [ 0.608720035000000, 0.980972300000000, 0.608723780000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 45 coordinates: [ 0.358720035000000, 0.519027700000000, 0.141276220000000 ] mass: 40.078000 reduced_to: 45 - symbol: Ca # 46 coordinates: [ 0.858720035000000, 0.519027700000000, 0.141276220000000 ] mass: 40.078000 reduced_to: 45 - symbol: Ca # 47 coordinates: [ 0.358720035000000, 0.519027700000000, 0.641276220000000 ] mass: 40.078000 reduced_to: 45 - symbol: Ca # 48 coordinates: [ 0.858720035000000, 0.519027700000000, 0.641276220000000 ] mass: 40.078000 reduced_to: 45 - symbol: Ca # 49 coordinates: [ 0.358720035000000, 0.980972300000000, 0.141276220000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 50 coordinates: [ 0.858720035000000, 0.980972300000000, 0.141276220000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 51 coordinates: [ 0.358720035000000, 0.980972300000000, 0.641276220000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 52 coordinates: [ 0.858720035000000, 0.980972300000000, 0.641276220000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 53 coordinates: [ 0.108720035000000, 0.519027700000000, 0.108723780000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 54 coordinates: [ 0.608720035000000, 0.519027700000000, 0.108723780000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 55 coordinates: [ 0.108720035000000, 0.519027700000000, 0.608723780000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 56 coordinates: [ 0.608720035000000, 0.519027700000000, 0.608723780000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 57 coordinates: [ 0.391279965000000, 0.019027700000000, 0.391276220000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 58 coordinates: [ 0.891279965000000, 0.019027700000000, 0.391276220000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 59 coordinates: [ 0.391279965000000, 0.019027700000000, 0.891276220000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 60 coordinates: [ 0.891279965000000, 0.019027700000000, 0.891276220000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 61 coordinates: [ 0.141279965000000, 0.480972300000000, 0.358723780000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 62 coordinates: [ 0.641279965000000, 0.480972300000000, 0.358723780000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 63 coordinates: [ 0.141279965000000, 0.480972300000000, 0.858723780000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 64 coordinates: [ 0.641279965000000, 0.480972300000000, 0.858723780000000 ] mass: 40.078000 reduced_to: 61 - symbol: As # 65 coordinates: [ 0.491695560000000, 0.750000000000000, 0.001078790000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 66 coordinates: [ 0.991695560000000, 0.750000000000000, 0.001078790000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 67 coordinates: [ 0.491695560000000, 0.750000000000000, 0.501078790000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 68 coordinates: [ 0.991695560000000, 0.750000000000000, 0.501078790000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 69 coordinates: [ 0.241695560000000, 0.750000000000000, 0.248921210000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 70 coordinates: [ 0.741695560000000, 0.750000000000000, 0.248921210000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 71 coordinates: [ 0.241695560000000, 0.750000000000000, 0.748921210000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 72 coordinates: [ 0.741695560000000, 0.750000000000000, 0.748921210000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 73 coordinates: [ 0.258304440000000, 0.250000000000000, 0.251078790000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.758304440000000, 0.250000000000000, 0.251078790000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.258304440000000, 0.250000000000000, 0.751078790000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.758304440000000, 0.250000000000000, 0.751078790000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.008304440000000, 0.250000000000000, 0.498921210000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 78 coordinates: [ 0.508304440000000, 0.250000000000000, 0.498921210000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 79 coordinates: [ 0.008304440000000, 0.250000000000000, 0.998921210000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 80 coordinates: [ 0.508304440000000, 0.250000000000000, 0.998921210000000 ] mass: 74.921600 reduced_to: 77born_effective_charge:- # 1 (N) - [ -4.056525120000000, -0.072634570000000, 0.346109160000000 ] - [ -0.138609630000000, -4.052739470000000, -0.148692310000000 ] - [ -0.368012360000000, 0.187382970000000, -4.007700800000000 ]- # 2 (N) - [ -4.056525120000000, 0.072634570000000, -0.346109160000000 ] - [ 0.138609630000000, -4.052739470000000, -0.148692310000000 ] - [ 0.368012360000000, 0.187382970000000, -4.007700800000000 ]- # 3 (N) - [ -4.056525120000000, -0.072634570000000, -0.346109160000000 ] - [ -0.138609630000000, -4.052739470000000, 0.148692310000000 ] - [ 0.368012360000000, -0.187382970000000, -4.007700800000000 ]- # 4 (N) - [ -4.056525120000000, 0.072634570000000, 0.346109160000000 ] - [ 0.138609630000000, -4.052739470000000, 0.148692310000000 ] - [ -0.368012360000000, -0.187382970000000, -4.007700800000000 ]- # 5 (Ca) - [ 2.529674530000000, 0.000000000000000, 0.093973290000000 ] - [ 0.000000000000000, 2.514212090000000, 0.000000000000000 ] - [ -0.031341940000000, 0.000000000000000, 2.467258660000000 ]- # 6 (Ca) - [ 2.529674530000000, 0.000000000000000, -0.093973290000000 ] - [ 0.000000000000000, 2.514212090000000, 0.000000000000000 ] - [ 0.031341940000000, 0.000000000000000, 2.467258660000000 ]- # 7 (Ca) - [ 2.529674530000000, 0.000000000000000, -0.093973290000000 ] - [ 0.000000000000000, 2.514212090000000, 0.000000000000000 ] - [ 0.031341940000000, 0.000000000000000, 2.467258660000000 ]- # 8 (Ca) - [ 2.529674530000000, 0.000000000000000, 0.093973290000000 ] - [ 0.000000000000000, 2.514212090000000, 0.000000000000000 ] - [ -0.031341940000000, 0.000000000000000, 2.467258660000000 ]- # 9 (Ca) - [ 2.434384200000000, -0.022765930000000, -0.036691260000000 ] - [ 0.011856100000000, 2.567596360000000, 0.135510390000000 ] - [ -0.033053830000000, 0.102625780000000, 2.437497050000000 ]- # 10 (Ca) - [ 2.434384200000000, 0.022765930000000, 0.036691260000000 ] - [ -0.011856100000000, 2.567596360000000, 0.135510390000000 ] - [ 0.033053830000000, 0.102625780000000, 2.437497050000000 ]- # 11 (Ca) - [ 2.434384200000000, -0.022765930000000, 0.036691260000000 ] - [ 0.011856100000000, 2.567596360000000, -0.135510390000000 ] - [ 0.033053830000000, -0.102625780000000, 2.437497050000000 ]- # 12 (Ca) - [ 2.434384200000000, 0.022765930000000, -0.036691260000000 ] - [ -0.011856100000000, 2.567596360000000, -0.135510390000000 ] - [ -0.033053830000000, -0.102625780000000, 2.437497050000000 ]- # 13 (Ca) - [ 2.434384200000000, -0.022765930000000, -0.036691260000000 ] - [ 0.011856100000000, 2.567596360000000, 0.135510390000000 ] - [ -0.033053830000000, 0.102625780000000, 2.437497050000000 ]- # 14 (Ca) - [ 2.434384200000000, 0.022765930000000, 0.036691260000000 ] - [ -0.011856100000000, 2.567596360000000, 0.135510390000000 ] - [ 0.033053830000000, 0.102625780000000, 2.437497050000000 ]- # 15 (Ca) - [ 2.434384200000000, -0.022765930000000, 0.036691260000000 ] - [ 0.011856100000000, 2.567596360000000, -0.135510390000000 ] - [ 0.033053830000000, -0.102625780000000, 2.437497050000000 ]- # 16 (Ca) - [ 2.434384200000000, 0.022765930000000, -0.036691260000000 ] - [ -0.011856100000000, 2.567596360000000, -0.135510390000000 ] - [ -0.033053830000000, -0.102625780000000, 2.437497050000000 ]- # 17 (As) - [ -3.341917820000000, 0.000000000000000, -0.040403960000000 ] - [ 0.000000000000000, -3.596665340000000, 0.000000000000000 ] - [ -0.021366810000000, 0.000000000000000, -3.334551960000000 ]- # 18 (As) - [ -3.341917820000001, 0.000000000000000, 0.040403960000000 ] - [ 0.000000000000000, -3.596665340000000, 0.000000000000000 ] - [ 0.021366810000000, 0.000000000000000, -3.334551960000000 ]- # 19 (As) - [ -3.341917820000001, 0.000000000000000, 0.040403960000000 ] - [ 0.000000000000000, -3.596665340000000, 0.000000000000000 ] - [ 0.021366810000000, 0.000000000000000, -3.334551960000000 ]- # 20 (As) - [ -3.341917820000001, 0.000000000000000, -0.040403960000000 ] - [ 0.000000000000000, -3.596665340000000, 0.000000000000000 ] - [ -0.021366810000000, 0.000000000000000, -3.334551960000000 ]dielectric_constant: - [ 10.356616880000001, 0.000000000000000, 0.000000000000000 ] - 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