# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4790f25c-f2bd-4818-bccc-98baeacc8e26/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 Li3NbS4 / P-43m (215) / materials id 755309](https://mdr.nims.go.jp/datasets/eb5180ad-d7c8-4f2f-b60d-76acdb78f835) ## 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: "P-43m" number: 215 Hall_symbol: "P -4 2 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.015073140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.015073140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.015073140000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Nb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 - symbol: S # 5 coordinates: [ 0.218283550000000, 0.218283550000000, 0.218283550000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.218283550000000, 0.781716450000000, 0.781716450000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.781716450000000, 0.218283550000000, 0.781716450000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.781716450000000, 0.781716450000000, 0.218283550000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.166249017547275, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.166249017547275, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.166249017547275 ] # c*unit_cell: lattice: - [ 6.015073140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.015073140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.015073140000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Nb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.218283550000000, 0.218283550000000, 0.218283550000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.218283550000000, 0.781716450000000, 0.781716450000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.781716450000000, 0.218283550000000, 0.781716450000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.781716450000000, 0.781716450000000, 0.218283550000000 ] mass: 32.065000 reduced_to: 8supercell: lattice: - [ 12.030146280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.030146280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.030146280000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Nb # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 25 - symbol: S # 33 coordinates: [ 0.109141775000000, 0.109141775000000, 0.109141775000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.609141775000000, 0.109141775000000, 0.109141775000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.109141775000000, 0.609141775000000, 0.109141775000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.609141775000000, 0.609141775000000, 0.109141775000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.109141775000000, 0.109141775000000, 0.609141775000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 38 coordinates: [ 0.609141775000000, 0.109141775000000, 0.609141775000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 39 coordinates: [ 0.109141775000000, 0.609141775000000, 0.609141775000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 40 coordinates: [ 0.609141775000000, 0.609141775000000, 0.609141775000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 41 coordinates: [ 0.109141775000000, 0.390858225000000, 0.390858225000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.609141775000000, 0.390858225000000, 0.390858225000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.109141775000000, 0.890858225000000, 0.390858225000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.609141775000000, 0.890858225000000, 0.390858225000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.109141775000000, 0.390858225000000, 0.890858225000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 46 coordinates: [ 0.609141775000000, 0.390858225000000, 0.890858225000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 47 coordinates: [ 0.109141775000000, 0.890858225000000, 0.890858225000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 48 coordinates: [ 0.609141775000000, 0.890858225000000, 0.890858225000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 49 coordinates: [ 0.390858225000000, 0.109141775000000, 0.390858225000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.890858225000000, 0.109141775000000, 0.390858225000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.390858225000000, 0.609141775000000, 0.390858225000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.890858225000000, 0.609141775000000, 0.390858225000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.390858225000000, 0.109141775000000, 0.890858225000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.890858225000000, 0.109141775000000, 0.890858225000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.390858225000000, 0.609141775000000, 0.890858225000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 56 coordinates: [ 0.890858225000000, 0.609141775000000, 0.890858225000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 57 coordinates: [ 0.390858225000000, 0.390858225000000, 0.109141775000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.890858225000000, 0.390858225000000, 0.109141775000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.390858225000000, 0.890858225000000, 0.109141775000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.890858225000000, 0.890858225000000, 0.109141775000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.390858225000000, 0.390858225000000, 0.609141775000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 62 coordinates: [ 0.890858225000000, 0.390858225000000, 0.609141775000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.390858225000000, 0.890858225000000, 0.609141775000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.890858225000000, 0.890858225000000, 0.609141775000000 ] mass: 32.065000 reduced_to: 57born_effective_charge:- # 1 (Li) - [ 0.317816890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.317816890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.677425480000000 ]- # 2 (Li) - [ 0.317816890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.677425480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.317816890000000 ]- # 3 (Li) - [ 1.677425480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.317816890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.317816890000000 ]- # 4 (Nb) - [ 1.772804130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.772804130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.772804130000000 ]- # 5 (S) - [ -1.021465850000000, -0.398413550000000, -0.398413550000000 ] - [ -0.398413550000000, -1.021465850000000, -0.398413550000000 ] - [ -0.398413550000000, -0.398413550000000, -1.021465850000000 ]- # 6 (S) - [ -1.021465850000000, 0.398413550000000, 0.398413550000000 ] - [ 0.398413550000000, -1.021465850000000, -0.398413550000000 ] - [ 0.398413550000000, -0.398413550000000, -1.021465850000000 ]- # 7 (S) - [ -1.021465850000000, 0.398413550000000, -0.398413550000000 ] - [ 0.398413550000000, -1.021465850000000, 0.398413550000000 ] - [ -0.398413550000000, 0.398413550000000, -1.021465850000000 ]- # 8 (S) - [ -1.021465850000000, -0.398413550000000, 0.398413550000000 ] - [ -0.398413550000000, -1.021465850000000, 0.398413550000000 ] - [ 0.398413550000000, 0.398413550000000, -1.021465850000000 ]dielectric_constant: - [ 3.157636670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.157636670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.157636670000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0143403800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001688900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000193800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000114200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000994000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000101700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000331000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000036100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002823300000000, 0.0004200900000000, 0.0000013900000000 ] - [ 0.0000224800000000, -0.0000327300000000, 0.0000173500000000 ] - [ -0.0002850500000000, 0.0004195000000000, -0.0000014100000000 ] - [ 0.0000227500000000, -0.0000338200000000, -0.0000176300000000 ] - [ -0.0002850500000000, -0.0004195000000000, 0.0000014100000000 ] - [ 0.0000227500000000, 0.0000338200000000, 0.0000176300000000 ] - [ -0.0002823300000000, -0.0004200900000000, -0.0000013900000000 ] - [ 0.0000224800000000, 0.0000327300000000, -0.0000173500000000 ] - [ 0.0002837300000000, 0.0000028900000000, -0.0003616900000000 ] - [ 0.0002854700000000, -0.0000003000000000, 0.0003577300000000 ] - [ 0.0000086200000000, 0.0000172200000000, 0.0000016900000000 ] - [ 0.0000094400000000, 0.0000173500000000, -0.0000019000000000 ] - [ 0.0002837300000000, -0.0000028900000000, 0.0003616900000000 ] - [ 0.0002854700000000, 0.0000003000000000, -0.0003577300000000 ] - [ 0.0000086200000000, -0.0000172200000000, -0.0000016900000000 ] - [ 0.0000094400000000, -0.0000173500000000, 0.0000019000000000 ] - [ -0.0070029500000000, -0.0049659800000000, 0.0000244300000000 ] - [ 0.0002998600000000, 0.0003509200000000, -0.0000024400000000 ] - [ -0.0001843400000000, 0.0001410500000000, -0.0000015300000000 ] - [ 0.0000469900000000, 0.0000232100000000, -0.0000001200000000 ] - [ -0.0070029500000000, 0.0049659800000000, -0.0000244300000000 ] - [ 0.0002998600000000, -0.0003509200000000, 0.0000024400000000 ] - [ -0.0001843400000000, -0.0001410500000000, 0.0000015300000000 ] - [ 0.0000469900000000, -0.0000232100000000, 0.0000001200000000 ] - [ 0.0071512000000000, 0.0047410500000000, -0.0007000600000000 ] - [ -0.0000944800000000, 0.0001412300000000, 0.0000300200000000 ] - [ 0.0003148500000000, 0.0002311800000000, 0.0003052300000000 ] - [ 0.0002029200000000, 0.0002192100000000, 0.0002216900000000 ] - [ 0.0005810800000000, 0.0002622400000000, 0.0003154700000000 ] - [ 0.0002007000000000, 0.0002322500000000, 0.0002451000000000 ] - [ 0.0003092700000000, 0.0004121400000000, 0.0002634200000000 ] - [ 0.0002357500000000, 0.0002332900000000, 0.0002432400000000 ] - [ 0.0003148500000000, -0.0002311800000000, -0.0003052300000000 ] - [ 0.0002029200000000, -0.0002192100000000, -0.0002216900000000 ] - [ 0.0071512000000000, -0.0047410500000000, 0.0007000600000000 ] - [ -0.0000944800000000, -0.0001412300000000, -0.0000300200000000 ] - [ 0.0003092700000000, -0.0004121400000000, -0.0002634200000000 ] - [ 0.0002357500000000, -0.0002332900000000, -0.0002432400000000 ] - [ 0.0005810800000000, -0.0002622400000000, -0.0003154700000000 ] - [ 0.0002007000000000, -0.0002322500000000, -0.0002451000000000 ] - [ -0.0005835700000000, 0.0003488900000000, -0.0004598300000000 ] - [ 0.0066047500000000, -0.0041631200000000, -0.0010672700000000 ] - [ -0.0002862600000000, 0.0002679000000000, -0.0002684200000000 ] - [ -0.0001758500000000, 0.0002564100000000, -0.0001839800000000 ] - [ -0.0002826400000000, 0.0002559800000000, -0.0002408200000000 ] - [ 0.0000901200000000, 0.0002325300000000, -0.0001709800000000 ] - [ -0.0002525800000000, 0.0002533200000000, -0.0002458100000000 ] - [ -0.0001800600000000, 0.0000736700000000, -0.0002243500000000 ] - [ -0.0002862600000000, -0.0002679000000000, 0.0002684200000000 ] - [ -0.0001758500000000, -0.0002564100000000, 0.0001839800000000 ] - [ -0.0005835700000000, -0.0003488900000000, 0.0004598300000000 ] - [ 0.0066047500000000, 0.0041631200000000, 0.0010672700000000 ] - [ -0.0002525800000000, -0.0002533200000000, 0.0002458100000000 ] - [ -0.0001800600000000, -0.0000736700000000, 0.0002243500000000 ] - [ -0.0002826400000000, -0.0002559800000000, 0.0002408200000000 ] - [ 0.0000901200000000, -0.0002325300000000, 0.0001709800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0451699500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006539400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006539400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003850700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020083800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006792300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006792300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003490800000000 ] - [ 0.0004197300000000, -0.0011954200000000, 0.0002823600000000 ] - [ -0.0000333800000000, -0.0001481700000000, 0.0000079400000000 ] - [ -0.0004197300000000, 0.0011954200000000, 0.0002823600000000 ] - [ 0.0000333800000000, 0.0001481700000000, 0.0000079400000000 ] - [ 0.0004192100000000, 0.0011952600000000, 0.0002843000000000 ] - [ -0.0000333600000000, 0.0001490400000000, 0.0000079100000000 ] - [ -0.0004192100000000, -0.0011952600000000, 0.0002843000000000 ] - [ 0.0000333600000000, -0.0001490400000000, 0.0000079100000000 ] - [ -0.0011954200000000, 0.0004197300000000, 0.0002823600000000 ] - [ 0.0011954200000000, -0.0004197300000000, 0.0002823600000000 ] - [ -0.0001481700000000, -0.0000333800000000, 0.0000079400000000 ] - [ 0.0001481700000000, 0.0000333800000000, 0.0000079400000000 ] - [ 0.0011952600000000, 0.0004192100000000, 0.0002843000000000 ] - [ -0.0011952600000000, -0.0004192100000000, 0.0002843000000000 ] - [ 0.0001490400000000, -0.0000333600000000, 0.0000079100000000 ] - [ -0.0001490400000000, 0.0000333600000000, 0.0000079100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0179619600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000700000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000700000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000896900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0183180200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000692100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000692100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000891300000000 ] - [ -0.0013923700000000, -0.0013923700000000, 0.0030758700000000 ] - [ -0.0000333700000000, 0.0003518900000000, 0.0004457300000000 ] - [ 0.0003518900000000, -0.0000333700000000, 0.0004457300000000 ] - [ 0.0001630700000000, 0.0001630700000000, 0.0003302300000000 ] - [ -0.0008518900000000, -0.0008518900000000, -0.0013442000000000 ] - [ 0.0005666700000000, 0.0002261100000000, -0.0000092200000000 ] - [ 0.0002261100000000, 0.0005666700000000, -0.0000092200000000 ] - [ 0.0002642600000000, 0.0002642600000000, 0.0001238500000000 ] - [ 0.0001416700000000, -0.0005264700000000, -0.0000469600000000 ] - [ 0.0003288300000000, -0.0003288300000000, -0.0001622700000000 ] - [ 0.0019828700000000, -0.0019828700000000, 0.0027229800000000 ] - [ 0.0005264700000000, -0.0001416700000000, -0.0000469600000000 ] - [ 0.0002664600000000, 0.0000745700000000, -0.0005013900000000 ] - [ 0.0002264300000000, -0.0002264300000000, -0.0003665300000000 ] - [ 0.0013479300000000, -0.0013479300000000, -0.0018379700000000 ] - [ -0.0000745700000000, -0.0002664600000000, -0.0005013900000000 ] - [ -0.0005264700000000, 0.0001416700000000, -0.0000469600000000 ] - [ -0.0019828700000000, 0.0019828700000000, 0.0027229800000000 ] - [ -0.0003288300000000, 0.0003288300000000, -0.0001622700000000 ] - [ -0.0001416700000000, 0.0005264700000000, -0.0000469600000000 ] - [ 0.0000745700000000, 0.0002664600000000, -0.0005013900000000 ] - [ -0.0013479300000000, 0.0013479300000000, -0.0018379700000000 ] - [ -0.0002264300000000, 0.0002264300000000, -0.0003665300000000 ] - [ -0.0002664600000000, -0.0000745700000000, -0.0005013900000000 ] - [ -0.0001630700000000, -0.0001630700000000, 0.0003302300000000 ] - [ -0.0003518900000000, 0.0000333700000000, 0.0004457300000000 ] - [ 0.0000333700000000, -0.0003518900000000, 0.0004457300000000 ] - [ 0.0013923700000000, 0.0013923700000000, 0.0030758700000000 ] - [ -0.0002642600000000, -0.0002642600000000, 0.0001238500000000 ] - [ -0.0002261100000000, -0.0005666700000000, -0.0000092200000000 ] - [ -0.0005666700000000, -0.0002261100000000, -0.0000092200000000 ] - [ 0.0008518900000000, 0.0008518900000000, -0.0013442000000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0070009900000000, -0.0049645300000000, -0.0000083700000000 ] - [ 0.0003002000000000, 0.0001417100000000, 0.0000029100000000 ] - [ -0.0001836900000000, 0.0003522000000000, 0.0000004800000000 ] - [ 0.0000480500000000, 0.0000249500000000, 0.0000002500000000 ] - [ -0.0070009900000000, 0.0049645300000000, 0.0000083700000000 ] - [ 0.0003002000000000, -0.0001417100000000, -0.0000029100000000 ] - [ -0.0001836900000000, -0.0003522000000000, -0.0000004800000000 ] - [ 0.0000480500000000, -0.0000249500000000, -0.0000002500000000 ] - [ -0.0070009900000000, -0.0000083700000000, -0.0049645300000000 ] - [ 0.0003002000000000, 0.0000029100000000, 0.0001417100000000 ] - [ -0.0070009900000000, 0.0000083700000000, 0.0049645300000000 ] - [ 0.0003002000000000, -0.0000029100000000, -0.0001417100000000 ] - [ -0.0001836900000000, 0.0000004800000000, 0.0003522000000000 ] - [ 0.0000480500000000, 0.0000002500000000, 0.0000249500000000 ] - [ -0.0001836900000000, -0.0000004800000000, -0.0003522000000000 ] - [ 0.0000480500000000, -0.0000002500000000, -0.0000249500000000 ] - [ 0.0183277300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0179580100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000692100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000674200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000692100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000674200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000903300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000923700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.2888223800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0028316800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001514100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005500400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001514100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005500400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012067100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001280600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0708714900000000, 0.0466108300000000, 0.0466108300000000 ] - [ -0.0016567200000000, -0.0001759200000000, -0.0001759200000000 ] - [ 0.0009098000000000, 0.0002328100000000, -0.0001761600000000 ] - [ -0.0000225600000000, -0.0000149700000000, 0.0000981300000000 ] - [ 0.0009098000000000, -0.0001761600000000, 0.0002328100000000 ] - [ -0.0000225600000000, 0.0000981300000000, -0.0000149700000000 ] - [ 0.0005145200000000, 0.0006500600000000, 0.0006500600000000 ] - [ 0.0001857900000000, 0.0002234300000000, 0.0002234300000000 ] - [ 0.0005145200000000, -0.0006500600000000, -0.0006500600000000 ] - [ 0.0001857900000000, -0.0002234300000000, -0.0002234300000000 ] - [ 0.0009098000000000, 0.0001761600000000, -0.0002328100000000 ] - [ -0.0000225600000000, -0.0000981300000000, 0.0000149700000000 ] - [ 0.0009098000000000, -0.0002328100000000, 0.0001761600000000 ] - [ -0.0000225600000000, 0.0000149700000000, -0.0000981300000000 ] - [ 0.0708714900000000, -0.0466108300000000, -0.0466108300000000 ] - [ -0.0016567200000000, 0.0001759200000000, 0.0001759200000000 ] - [ -0.0005204600000000, 0.0004000200000000, -0.0005141800000000 ] - [ 0.0004133900000000, 0.0006729800000000, -0.0002692500000000 ] - [ -0.0003126900000000, 0.0002741300000000, -0.0002741300000000 ] - [ 0.0000163200000000, -0.0001515200000000, 0.0001515200000000 ] - [ -0.0021660800000000, 0.0006678900000000, -0.0006678900000000 ] - [ 0.0693955200000000, -0.0446983800000000, 0.0446983800000000 ] - [ -0.0005204600000000, 0.0005141800000000, -0.0004000200000000 ] - [ 0.0004133900000000, 0.0002692500000000, -0.0006729800000000 ] - [ -0.0005204600000000, -0.0005141800000000, 0.0004000200000000 ] - [ 0.0004133900000000, -0.0002692500000000, 0.0006729800000000 ] - [ -0.0021660800000000, -0.0006678900000000, 0.0006678900000000 ] - [ 0.0693955200000000, 0.0446983800000000, -0.0446983800000000 ] - [ -0.0003126900000000, -0.0002741300000000, 0.0002741300000000 ] - [ 0.0000163200000000, 0.0001515200000000, -0.0001515200000000 ] - [ -0.0005204600000000, -0.0004000200000000, 0.0005141800000000 ] - [ 0.0004133900000000, -0.0006729800000000, 0.0002692500000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0068603200000000, 0.0044046700000000, -0.0016299500000000 ] - [ -0.0003390900000000, -0.0000127200000000, -0.0002819800000000 ] - [ 0.0000702600000000, -0.0001037100000000, 0.0001054600000000 ] - [ -0.0000410800000000, -0.0000246000000000, -0.0000829900000000 ] - [ 0.0003362600000000, 0.0000154400000000, -0.0010994300000000 ] - [ -0.0000400700000000, 0.0001699600000000, 0.0003229500000000 ] - [ 0.0000652100000000, -0.0000115300000000, -0.0000202200000000 ] - [ -0.0000066500000000, -0.0000100500000000, 0.0000194000000000 ] - [ 0.0068603200000000, -0.0016299500000000, 0.0044046700000000 ] - [ -0.0003390900000000, -0.0002819800000000, -0.0000127200000000 ] - [ 0.0003362600000000, -0.0010994300000000, 0.0000154400000000 ] - [ -0.0000400700000000, 0.0003229500000000, 0.0001699600000000 ] - [ 0.0000702600000000, 0.0001054600000000, -0.0001037100000000 ] - [ -0.0000410800000000, -0.0000829900000000, -0.0000246000000000 ] - [ 0.0000652100000000, -0.0000202200000000, -0.0000115300000000 ] - [ -0.0000066500000000, 0.0000194000000000, -0.0000100500000000 ] - [ 0.0029917500000000, -0.0009617900000000, -0.0009617900000000 ] - [ -0.0015945500000000, 0.0000721000000000, 0.0000721000000000 ] - [ 0.0002040800000000, -0.0002152600000000, 0.0000607600000000 ] - [ -0.0002565600000000, 0.0000026300000000, 0.0000198700000000 ] - [ 0.0002040800000000, 0.0000607600000000, -0.0002152600000000 ] - [ -0.0002565600000000, 0.0000198700000000, 0.0000026300000000 ] - [ 0.0000885000000000, -0.0000239800000000, -0.0000239800000000 ] - [ -0.0001216700000000, -0.0000007300000000, -0.0000007300000000 ] - [ 0.0697365100000000, 0.0449950400000000, 0.0449950400000000 ] - [ -0.0019174400000000, -0.0000184600000000, -0.0000184600000000 ] - [ 0.0006642700000000, -0.0004197900000000, -0.0004275400000000 ] - [ -0.0002726800000000, -0.0002646000000000, 0.0004010900000000 ] - [ 0.0006642700000000, -0.0004275400000000, -0.0004197900000000 ] - [ -0.0002726800000000, 0.0004010900000000, -0.0002646000000000 ] - [ 0.0002657400000000, -0.0001505600000000, -0.0001505600000000 ] - [ -0.0000649300000000, -0.0000241200000000, -0.0000241200000000 ] - [ -0.0816099200000000, -0.0491292200000000, -0.0491292200000000 ] - [ 0.0011213000000000, 0.0005729500000000, 0.0005729500000000 ] - [ 0.0001305900000000, 0.0005701200000000, 0.0001987100000000 ] - [ 0.0004331700000000, 0.0002514300000000, 0.0003134600000000 ] - [ 0.0001305900000000, 0.0001987100000000, 0.0005701200000000 ] - [ 0.0004331700000000, 0.0003134600000000, 0.0002514300000000 ] - [ 0.0002412500000000, 0.0003116300000000, 0.0003116300000000 ] - [ 0.0003001400000000, 0.0002618100000000, 0.0002618100000000 ] - [ 0.0000432500000000, -0.0000412100000000, -0.0000412100000000 ] - [ 0.0002999100000000, -0.0002271900000000, -0.0002271900000000 ] - [ -0.0005450400000000, -0.0002065200000000, 0.0003433900000000 ] - [ 0.0004480300000000, -0.0003421700000000, -0.0003051900000000 ] - [ -0.0005450400000000, 0.0003433900000000, -0.0002065200000000 ] - [ 0.0004480300000000, -0.0003051900000000, -0.0003421700000000 ] - [ -0.0110886200000000, 0.0012746500000000, 0.0012746500000000 ] - [ 0.0011736100000000, -0.0007389800000000, -0.0007389800000000 ] - [ 0.0000548200000000, 0.0000406200000000, 0.0002018600000000 ] - [ -0.0003978800000000, 0.0002097200000000, -0.0006390500000000 ] - [ -0.0002432000000000, 0.0002247200000000, -0.0001933700000000 ] - [ -0.0002862700000000, 0.0003411200000000, -0.0003612100000000 ] - [ 0.0012454300000000, -0.0003459200000000, -0.0006350500000000 ] - [ 0.0027803000000000, -0.0012781500000000, 0.0041480300000000 ] - [ -0.0004268900000000, 0.0003044700000000, -0.0003605400000000 ] - [ -0.0003697500000000, 0.0007366000000000, -0.0003068600000000 ] - [ 0.0000548200000000, 0.0002018600000000, 0.0000406200000000 ] - [ -0.0003978800000000, -0.0006390500000000, 0.0002097200000000 ] - [ 0.0012454300000000, -0.0006350500000000, -0.0003459200000000 ] - [ 0.0027803000000000, 0.0041480300000000, -0.0012781500000000 ] - [ -0.0002432000000000, -0.0001933700000000, 0.0002247200000000 ] - [ -0.0002862700000000, -0.0003612100000000, 0.0003411200000000 ] - [ -0.0004268900000000, -0.0003605400000000, 0.0003044700000000 ] - [ -0.0003697500000000, -0.0003068600000000, 0.0007366000000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0068965900000000, -0.0044983600000000, 0.0017448500000000 ] - [ 0.0003369300000000, 0.0000124200000000, 0.0002788900000000 ] - [ -0.0000695700000000, 0.0001041700000000, -0.0001038500000000 ] - [ 0.0000403500000000, 0.0000248900000000, 0.0000831900000000 ] - [ -0.0003374700000000, -0.0000147000000000, 0.0011011200000000 ] - [ 0.0000392000000000, -0.0001687800000000, -0.0003194200000000 ] - [ -0.0000657200000000, 0.0000119000000000, 0.0000192300000000 ] - [ 0.0000064800000000, 0.0000101300000000, -0.0000196600000000 ] - [ -0.0068965900000000, 0.0017448500000000, -0.0044983600000000 ] - [ 0.0003369300000000, 0.0002788900000000, 0.0000124200000000 ] - [ -0.0003374700000000, 0.0011011200000000, -0.0000147000000000 ] - [ 0.0000392000000000, -0.0003194200000000, -0.0001687800000000 ] - [ -0.0000695700000000, -0.0001038500000000, 0.0001041700000000 ] - [ 0.0000403500000000, 0.0000831900000000, 0.0000248900000000 ] - [ -0.0000657200000000, 0.0000192300000000, 0.0000119000000000 ] - [ 0.0000064800000000, -0.0000196600000000, 0.0000101300000000 ] - [ -0.0028160200000000, 0.0008070200000000, 0.0008070200000000 ] - [ 0.0015873700000000, -0.0000724700000000, -0.0000724700000000 ] - [ -0.0002012700000000, 0.0002147300000000, -0.0000600900000000 ] - [ 0.0002523100000000, -0.0000022200000000, -0.0000204900000000 ] - [ -0.0002012700000000, -0.0000600900000000, 0.0002147300000000 ] - [ 0.0002523100000000, -0.0000204900000000, -0.0000022200000000 ] - [ -0.0000860500000000, 0.0000243900000000, 0.0000243900000000 ] - [ 0.0001191200000000, 0.0000012400000000, 0.0000012400000000 ] - [ -0.0705290100000000, -0.0463118400000000, -0.0463118400000000 ] - [ 0.0019045600000000, 0.0000175200000000, 0.0000175200000000 ] - [ -0.0006576200000000, 0.0004259900000000, 0.0004218300000000 ] - [ 0.0002694600000000, 0.0002642200000000, -0.0004000600000000 ] - [ -0.0006576200000000, 0.0004218300000000, 0.0004259900000000 ] - [ 0.0002694600000000, -0.0004000600000000, 0.0002642200000000 ] - [ -0.0002654700000000, 0.0001507100000000, 0.0001507100000000 ] - [ 0.0000636000000000, 0.0000240200000000, 0.0000240200000000 ] - [ 0.0827114100000000, 0.0511327800000000, 0.0511327800000000 ] - [ -0.0006244900000000, -0.0000791600000000, -0.0000791600000000 ] - [ 0.0003558400000000, -0.0000806500000000, 0.0002915500000000 ] - [ 0.0000577300000000, 0.0002361400000000, 0.0001785700000000 ] - [ 0.0003558400000000, 0.0002915500000000, -0.0000806500000000 ] - [ 0.0000577300000000, 0.0001785700000000, 0.0002361400000000 ] - [ 0.0002488000000000, 0.0001781800000000, 0.0001781800000000 ] - [ 0.0001871900000000, 0.0002240200000000, 0.0002240200000000 ] - [ 0.0004477300000000, -0.0004515100000000, -0.0004515100000000 ] - [ 0.0001922800000000, -0.0002647000000000, -0.0002647000000000 ] - [ 0.0010326500000000, -0.0002804900000000, -0.0008365400000000 ] - [ 0.0000424100000000, -0.0001498200000000, -0.0001833000000000 ] - [ 0.0010326500000000, -0.0008365400000000, -0.0002804900000000 ] - [ 0.0000424100000000, -0.0001833000000000, -0.0001498200000000 ] - [ 0.0116710300000000, -0.0017572800000000, -0.0017572800000000 ] - [ -0.0006757200000000, 0.0002448600000000, 0.0002448600000000 ] - [ -0.0005451400000000, 0.0004505800000000, -0.0006882900000000 ] - [ -0.0000915800000000, 0.0002833400000000, 0.0001350200000000 ] - [ -0.0002452200000000, 0.0002630900000000, -0.0002935100000000 ] - [ -0.0002056000000000, 0.0001498200000000, -0.0001309500000000 ] - [ -0.0017251500000000, 0.0008328200000000, 0.0001398800000000 ] - [ -0.0032777400000000, 0.0017528500000000, -0.0046724600000000 ] - [ -0.0000634400000000, 0.0001830000000000, -0.0001300700000000 ] - [ -0.0001194100000000, -0.0002462400000000, -0.0001820700000000 ] - [ -0.0005451400000000, -0.0006882900000000, 0.0004505800000000 ] - [ -0.0000915800000000, 0.0001350200000000, 0.0002833400000000 ] - [ -0.0017251500000000, 0.0001398800000000, 0.0008328200000000 ] - [ -0.0032777400000000, -0.0046724600000000, 0.0017528500000000 ] - [ -0.0002452200000000, -0.0002935100000000, 0.0002630900000000 ] - [ -0.0002056000000000, -0.0001309500000000, 0.0001498200000000 ] - [ -0.0000634400000000, -0.0001300700000000, 0.0001830000000000 ] - [ -0.0001194100000000, -0.0001820700000000, -0.0002462400000000 ]