# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1f0d579-4d47-4ac2-981a-7c7806c80b0f/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 MgAs4 / P4_12_12 (92) / materials id 7623](https://mdr.nims.go.jp/datasets/6c36e09e-94c6-4205-a90f-f67e10b4d3fc) ## 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: "P4_12_12" number: 92 Hall_symbol: "P 4abw 2nw"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.384220800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.384220800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.853955089999999 ] # c points: - symbol: Mg # 1 coordinates: [ 0.804794760000000, 0.804794760000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.695205240000000, 0.304794760000000, 0.750000000000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.304794760000000, 0.695205240000000, 0.250000000000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.195205240000000, 0.195205240000000, 0.000000000000000 ] mass: 24.305000 - symbol: As # 5 coordinates: [ 0.399316060000000, 0.475093000000000, 0.875617390000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.899316060000000, 0.024907000000000, 0.874382610000000 ] mass: 74.921600 - symbol: As # 7 coordinates: [ 0.975093000000000, 0.100683940000000, 0.625617390000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.024907000000000, 0.899316060000000, 0.125617390000000 ] mass: 74.921600 - symbol: As # 9 coordinates: [ 0.674394140000000, 0.065383740000000, 0.203085380000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.434616260000000, 0.174394140000000, 0.453085380000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.565383740000000, 0.825605860000000, 0.953085380000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.174394140000000, 0.434616260000000, 0.546914620000000 ] mass: 74.921600 - symbol: As # 13 coordinates: [ 0.825605860000000, 0.565383740000000, 0.046914620000000 ] mass: 74.921600 - symbol: As # 14 coordinates: [ 0.325605860000000, 0.934616260000000, 0.703085380000000 ] mass: 74.921600 - symbol: As # 15 coordinates: [ 0.065383740000000, 0.674394140000000, 0.796914620000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.934616260000000, 0.325605860000000, 0.296914620000000 ] mass: 74.921600 - symbol: As # 17 coordinates: [ 0.600683940000000, 0.524907000000000, 0.375617390000000 ] mass: 74.921600 - symbol: As # 18 coordinates: [ 0.475093000000000, 0.399316060000000, 0.124382610000000 ] mass: 74.921600 - symbol: As # 19 coordinates: [ 0.524907000000000, 0.600683940000000, 0.624382610000000 ] mass: 74.921600 - symbol: As # 20 coordinates: [ 0.100683940000000, 0.975093000000000, 0.374382610000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.185727895854494, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.185727895854494, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.063075743202449 ] # c*unit_cell: lattice: - [ 5.384220800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.384220800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.853955089999999 ] # c points: - symbol: Mg # 1 coordinates: [ 0.804794760000000, 0.804794760000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.695205240000000, 0.304794760000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.304794760000000, 0.695205240000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.195205240000000, 0.195205240000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.399316060000000, 0.475093000000000, 0.875617390000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.899316060000000, 0.024907000000000, 0.874382610000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.975093000000000, 0.100683940000000, 0.625617390000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.024907000000000, 0.899316060000000, 0.125617390000000 ] mass: 74.921600 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.674394140000000, 0.065383740000000, 0.203085380000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.434616260000000, 0.174394140000000, 0.453085380000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.565383740000000, 0.825605860000000, 0.953085380000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.174394140000000, 0.434616260000000, 0.546914620000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.825605860000000, 0.565383740000000, 0.046914620000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.325605860000000, 0.934616260000000, 0.703085380000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.065383740000000, 0.674394140000000, 0.796914620000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.934616260000000, 0.325605860000000, 0.296914620000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.600683940000000, 0.524907000000000, 0.375617390000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.475093000000000, 0.399316060000000, 0.124382610000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.524907000000000, 0.600683940000000, 0.624382610000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.100683940000000, 0.975093000000000, 0.374382610000000 ] mass: 74.921600 reduced_to: 20supercell: lattice: - [ 10.768441599999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.768441599999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.853955089999999 ] # c points: - symbol: Mg # 1 coordinates: [ 0.402397380000000, 0.402397380000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.902397380000000, 0.402397380000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.402397380000000, 0.902397380000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.902397380000000, 0.902397380000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.347602620000000, 0.152397380000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.847602620000000, 0.152397380000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 7 coordinates: [ 0.347602620000000, 0.652397380000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 8 coordinates: [ 0.847602620000000, 0.652397380000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 9 coordinates: [ 0.152397380000000, 0.347602620000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.652397380000000, 0.347602620000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.152397380000000, 0.847602620000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 12 coordinates: [ 0.652397380000000, 0.847602620000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 13 coordinates: [ 0.097602620000000, 0.097602620000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.597602620000000, 0.097602620000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.097602620000000, 0.597602620000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 16 coordinates: [ 0.597602620000000, 0.597602620000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: As # 17 coordinates: [ 0.199658030000000, 0.237546500000000, 0.875617390000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.699658030000000, 0.237546500000000, 0.875617390000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 19 coordinates: [ 0.199658030000000, 0.737546500000000, 0.875617390000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 20 coordinates: [ 0.699658030000000, 0.737546500000000, 0.875617390000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 21 coordinates: [ 0.449658030000000, 0.012453500000000, 0.874382610000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.949658030000000, 0.012453500000000, 0.874382610000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 23 coordinates: [ 0.449658030000000, 0.512453500000000, 0.874382610000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 24 coordinates: [ 0.949658030000000, 0.512453500000000, 0.874382610000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 25 coordinates: [ 0.487546500000000, 0.050341970000000, 0.625617390000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.987546500000000, 0.050341970000000, 0.625617390000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 27 coordinates: [ 0.487546500000000, 0.550341970000000, 0.625617390000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 28 coordinates: [ 0.987546500000000, 0.550341970000000, 0.625617390000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 29 coordinates: [ 0.012453500000000, 0.449658030000000, 0.125617390000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 30 coordinates: [ 0.512453500000000, 0.449658030000000, 0.125617390000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 31 coordinates: [ 0.012453500000000, 0.949658030000000, 0.125617390000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 32 coordinates: [ 0.512453500000000, 0.949658030000000, 0.125617390000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 33 coordinates: [ 0.337197070000000, 0.032691870000000, 0.203085380000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.837197070000000, 0.032691870000000, 0.203085380000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 35 coordinates: [ 0.337197070000000, 0.532691870000000, 0.203085380000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 36 coordinates: [ 0.837197070000000, 0.532691870000000, 0.203085380000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 37 coordinates: [ 0.217308130000000, 0.087197070000000, 0.453085380000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.717308130000000, 0.087197070000000, 0.453085380000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 39 coordinates: [ 0.217308130000000, 0.587197070000000, 0.453085380000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 40 coordinates: [ 0.717308130000000, 0.587197070000000, 0.453085380000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 41 coordinates: [ 0.282691870000000, 0.412802930000000, 0.953085380000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 42 coordinates: [ 0.782691870000000, 0.412802930000000, 0.953085380000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 43 coordinates: [ 0.282691870000000, 0.912802930000000, 0.953085380000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 44 coordinates: [ 0.782691870000000, 0.912802930000000, 0.953085380000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 45 coordinates: [ 0.087197070000000, 0.217308130000000, 0.546914620000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 46 coordinates: [ 0.587197070000000, 0.217308130000000, 0.546914620000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 47 coordinates: [ 0.087197070000000, 0.717308130000000, 0.546914620000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 48 coordinates: [ 0.587197070000000, 0.717308130000000, 0.546914620000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 49 coordinates: [ 0.412802930000000, 0.282691870000000, 0.046914620000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.912802930000000, 0.282691870000000, 0.046914620000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 51 coordinates: [ 0.412802930000000, 0.782691870000000, 0.046914620000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 52 coordinates: [ 0.912802930000000, 0.782691870000000, 0.046914620000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 53 coordinates: [ 0.162802930000000, 0.467308130000000, 0.703085380000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 54 coordinates: [ 0.662802930000000, 0.467308130000000, 0.703085380000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 55 coordinates: [ 0.162802930000000, 0.967308130000000, 0.703085380000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 56 coordinates: [ 0.662802930000000, 0.967308130000000, 0.703085380000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 57 coordinates: [ 0.032691870000000, 0.337197070000000, 0.796914620000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 58 coordinates: [ 0.532691870000000, 0.337197070000000, 0.796914620000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 59 coordinates: [ 0.032691870000000, 0.837197070000000, 0.796914620000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 60 coordinates: [ 0.532691870000000, 0.837197070000000, 0.796914620000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 61 coordinates: [ 0.467308130000000, 0.162802930000000, 0.296914620000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 62 coordinates: [ 0.967308130000000, 0.162802930000000, 0.296914620000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 63 coordinates: [ 0.467308130000000, 0.662802930000000, 0.296914620000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 64 coordinates: [ 0.967308130000000, 0.662802930000000, 0.296914620000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 65 coordinates: [ 0.300341970000000, 0.262453500000000, 0.375617390000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 66 coordinates: [ 0.800341970000000, 0.262453500000000, 0.375617390000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 67 coordinates: [ 0.300341970000000, 0.762453500000000, 0.375617390000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 68 coordinates: [ 0.800341970000000, 0.762453500000000, 0.375617390000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 69 coordinates: [ 0.237546500000000, 0.199658030000000, 0.124382610000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 70 coordinates: [ 0.737546500000000, 0.199658030000000, 0.124382610000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 71 coordinates: [ 0.237546500000000, 0.699658030000000, 0.124382610000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 72 coordinates: [ 0.737546500000000, 0.699658030000000, 0.124382610000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 73 coordinates: [ 0.262453500000000, 0.300341970000000, 0.624382610000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.762453500000000, 0.300341970000000, 0.624382610000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.262453500000000, 0.800341970000000, 0.624382610000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.762453500000000, 0.800341970000000, 0.624382610000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.050341970000000, 0.487546500000000, 0.374382610000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 78 coordinates: [ 0.550341970000000, 0.487546500000000, 0.374382610000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 79 coordinates: [ 0.050341970000000, 0.987546500000000, 0.374382610000000 ] mass: 74.921600 reduced_to: 77 - symbol: As # 80 coordinates: [ 0.550341970000000, 0.987546500000000, 0.374382610000000 ] mass: 74.921600 reduced_to: 77born_effective_charge:- # 1 (Mg) - [ 2.354727030000000, 0.075052520000000, 0.307085080000000 ] - [ 0.075052520000000, 2.354727030000000, -0.307085080000000 ] - [ 0.080554740000000, -0.080554740000000, 2.160669300000000 ]- # 2 (Mg) - [ 2.354727030000000, -0.075052520000000, 0.307085080000000 ] - [ -0.075052520000000, 2.354727030000000, 0.307085080000000 ] - [ 0.080554740000000, 0.080554740000000, 2.160669300000000 ]- # 3 (Mg) - [ 2.354727030000000, -0.075052520000000, -0.307085080000000 ] - [ -0.075052520000000, 2.354727030000000, -0.307085080000000 ] - [ -0.080554740000000, -0.080554740000000, 2.160669300000000 ]- # 4 (Mg) - [ 2.354727030000000, 0.075052520000000, -0.307085080000000 ] - [ 0.075052520000000, 2.354727030000000, 0.307085080000000 ] - [ -0.080554740000000, 0.080554740000000, 2.160669300000000 ]- # 5 (As) - [ -1.356584110000000, -0.001074030000000, -0.276215390000000 ] - [ 0.515877520000000, -1.456960740000000, 0.094156270000000 ] - [ 0.184622860000000, 0.376221740000000, -1.389598910000000 ]- # 6 (As) - [ -1.356584110000000, 0.001074030000000, 0.276215390000000 ] - [ -0.515877520000000, -1.456960740000000, 0.094156270000000 ] - [ -0.184622860000000, 0.376221740000000, -1.389598910000000 ]- # 7 (As) - [ -1.456960740000000, -0.515877520000000, 0.094156270000000 ] - [ 0.001074030000000, -1.356584110000000, 0.276215390000000 ] - [ 0.376221740000000, -0.184622860000000, -1.389598910000000 ]- # 8 (As) - [ -1.456960740000000, -0.515877520000000, -0.094156270000000 ] - [ 0.001074030000000, -1.356584110000000, -0.276215390000000 ] - [ -0.376221740000000, 0.184622860000000, -1.389598910000000 ]- # 9 (As) - [ 0.183688010000000, -0.354706590000000, 0.295384160000000 ] - [ -0.687100040000000, 0.275129810000000, 0.041238730000000 ] - [ 0.387579200000000, 0.120381980000000, 0.309264250000000 ]- # 10 (As) - [ 0.275129810000000, 0.687100040000000, -0.041238730000000 ] - [ 0.354706590000000, 0.183688010000000, 0.295384160000000 ] - [ -0.120381980000000, 0.387579200000000, 0.309264250000000 ]- # 11 (As) - [ 0.275129810000000, 0.687100040000000, 0.041238730000000 ] - [ 0.354706590000000, 0.183688010000000, -0.295384160000000 ] - [ 0.120381980000000, -0.387579200000000, 0.309264250000000 ]- # 12 (As) - [ 0.183688010000000, 0.354706590000000, -0.295384160000000 ] - [ 0.687100040000000, 0.275129810000000, 0.041238730000000 ] - [ -0.387579200000000, 0.120381980000000, 0.309264250000000 ]- # 13 (As) - [ 0.183688010000000, 0.354706590000000, 0.295384160000000 ] - [ 0.687100040000000, 0.275129810000000, -0.041238730000000 ] - [ 0.387579200000000, -0.120381980000000, 0.309264250000000 ]- # 14 (As) - [ 0.183688010000000, -0.354706590000000, -0.295384160000000 ] - [ -0.687100040000000, 0.275129810000000, -0.041238730000000 ] - [ -0.387579200000000, -0.120381980000000, 0.309264250000000 ]- # 15 (As) - [ 0.275129810000000, -0.687100040000000, -0.041238730000000 ] - [ -0.354706590000000, 0.183688010000000, -0.295384160000000 ] - [ -0.120381980000000, -0.387579200000000, 0.309264250000000 ]- # 16 (As) - [ 0.275129810000000, -0.687100040000000, 0.041238730000000 ] - [ -0.354706590000000, 0.183688010000000, 0.295384160000000 ] - [ 0.120381980000000, 0.387579200000000, 0.309264250000000 ]- # 17 (As) - [ -1.356584110000000, -0.001074030000000, 0.276215390000000 ] - [ 0.515877520000000, -1.456960740000000, -0.094156270000000 ] - [ -0.184622860000000, -0.376221740000000, -1.389598910000000 ]- # 18 (As) - [ -1.456960740000000, 0.515877520000000, -0.094156270000000 ] - [ -0.001074030000000, -1.356584110000000, 0.276215390000000 ] - [ -0.376221740000000, -0.184622860000000, -1.389598910000000 ]- # 19 (As) - [ -1.456960740000000, 0.515877520000000, 0.094156270000000 ] - [ -0.001074030000000, -1.356584110000000, -0.276215390000000 ] - [ 0.376221740000000, 0.184622860000000, -1.389598910000000 ]- # 20 (As) - [ -1.356584110000000, 0.001074030000000, -0.276215390000000 ] - [ -0.515877520000000, -1.456960740000000, -0.094156270000000 ] - [ 0.184622860000000, -0.376221740000000, -1.389598910000000 ]dielectric_constant: - [ 16.278879809999999, 0.000000000000000, 0.000000000000000 ] - 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