# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5f7127c2-cbc0-4880-a273-af4c8866c986/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 Zn(HO)2 / P2_1 (4) / materials id 625857](https://mdr.nims.go.jp/datasets/a0a5324b-8ebb-4a85-bbe5-d5df68b583b9) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.750245030000000, 0.000000440000000, 0.017158430000000 ] # a - [ 0.000000780000000, 8.484006940000000, 0.000000030000000 ] # b - [ -0.018115030000000, 0.000000020000000, 4.987544850000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.324112000000000, 0.366529480000000, 0.858652430000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.175886220000000, 0.620332500000000, 0.358650950000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.824113840000000, 0.120332630000000, 0.641349070000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.675888020000000, 0.866529370000000, 0.141347560000000 ] mass: 65.380000 - symbol: H # 5 coordinates: [ 0.513783920000000, 0.398492050000000, 0.337988280000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.986225310000000, 0.588384500000000, 0.837993730000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.013774560000000, 0.088384490000000, 0.162006260000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.486216200000000, 0.898492000000000, 0.662011740000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.296770470000000, 0.081541950000000, 0.859601120000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.203234510000000, 0.905323560000000, 0.359582650000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.796765400000000, 0.405323530000000, 0.640417330000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.703229520000000, 0.581541860000000, 0.140398940000000 ] mass: 1.007940 - symbol: O # 13 coordinates: [ 0.439076150000000, 0.469949220000000, 0.189268310000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.060922470000000, 0.516920420000000, 0.689281620000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.939077490000000, 0.016920370000000, 0.310718270000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.560923880000000, 0.969949260000000, 0.810731660000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.138012490000000, 0.161085820000000, 0.890786300000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.361984280000000, 0.825779600000000, 0.390786100000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.638015810000000, 0.325779510000000, 0.609213910000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.861987460000000, 0.661085920000000, 0.109213770000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.210512694495259, -0.000000019356754, 0.000764593380281 ] # a* - [ -0.000000010915962, 0.117868833332191, -0.000000000512300 ] # b* - [ -0.000724217514076, -0.000000000642387, 0.200496819748499 ] # c*unit_cell: lattice: - [ 4.750245030000000, 0.000000440000000, 0.017158430000000 ] # a - [ 0.000000780000000, 8.484006940000000, 0.000000030000000 ] # b - [ -0.018115030000000, 0.000000020000000, 4.987544850000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.324112000000000, 0.366529480000000, 0.858652430000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.175886220000000, 0.620332500000000, 0.358650950000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.824113840000000, 0.120332630000000, 0.641349070000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.675888020000000, 0.866529370000000, 0.141347560000000 ] mass: 65.380000 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.513783920000000, 0.398492050000000, 0.337988280000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.986225310000000, 0.588384500000000, 0.837993730000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.013774560000000, 0.088384490000000, 0.162006260000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.486216200000000, 0.898492000000000, 0.662011740000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.296770470000000, 0.081541950000000, 0.859601120000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.203234510000000, 0.905323560000000, 0.359582650000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.796765400000000, 0.405323530000000, 0.640417330000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.703229520000000, 0.581541860000000, 0.140398940000000 ] mass: 1.007940 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.439076150000000, 0.469949220000000, 0.189268310000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.060922470000000, 0.516920420000000, 0.689281620000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.939077490000000, 0.016920370000000, 0.310718270000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.560923880000000, 0.969949260000000, 0.810731660000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.138012490000000, 0.161085820000000, 0.890786300000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.361984280000000, 0.825779600000000, 0.390786100000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.638015810000000, 0.325779510000000, 0.609213910000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.861987460000000, 0.661085920000000, 0.109213770000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 9.500490060000001, 0.000000880000000, 0.034316860000000 ] # a - [ 0.000000780000000, 8.484006940000000, 0.000000030000000 ] # b - [ -0.036230060000000, 0.000000040000000, 9.975089700000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.162056000000000, 0.366529480000000, 0.429326215000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.662056000000000, 0.366529480000000, 0.429326215000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.162056000000000, 0.366529480000000, 0.929326215000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.662056000000000, 0.366529480000000, 0.929326215000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.087943110000000, 0.620332500000000, 0.179325475000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.587943110000000, 0.620332500000000, 0.179325475000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.087943110000000, 0.620332500000000, 0.679325475000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.587943110000000, 0.620332500000000, 0.679325475000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 9 coordinates: [ 0.412056920000000, 0.120332630000000, 0.320674535000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.912056920000000, 0.120332630000000, 0.320674535000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.412056920000000, 0.120332630000000, 0.820674535000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.912056920000000, 0.120332630000000, 0.820674535000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 13 coordinates: [ 0.337944010000000, 0.866529370000000, 0.070673780000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.837944010000000, 0.866529370000000, 0.070673780000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.337944010000000, 0.866529370000000, 0.570673780000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 16 coordinates: [ 0.837944010000000, 0.866529370000000, 0.570673780000000 ] mass: 65.380000 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.256891960000000, 0.398492050000000, 0.168994140000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.756891960000000, 0.398492050000000, 0.168994140000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.256891960000000, 0.398492050000000, 0.668994140000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.756891960000000, 0.398492050000000, 0.668994140000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.493112655000000, 0.588384500000000, 0.418996865000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.993112655000000, 0.588384500000000, 0.418996865000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.493112655000000, 0.588384500000000, 0.918996865000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 24 coordinates: [ 0.993112655000000, 0.588384500000000, 0.918996865000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.006887280000000, 0.088384490000000, 0.081003130000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.506887280000000, 0.088384490000000, 0.081003130000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.006887280000000, 0.088384490000000, 0.581003130000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.506887280000000, 0.088384490000000, 0.581003130000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.243108100000000, 0.898492000000000, 0.331005870000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.743108100000000, 0.898492000000000, 0.331005870000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.243108100000000, 0.898492000000000, 0.831005870000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.743108100000000, 0.898492000000000, 0.831005870000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.148385235000000, 0.081541950000000, 0.429800560000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.648385235000000, 0.081541950000000, 0.429800560000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.148385235000000, 0.081541950000000, 0.929800560000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.648385235000000, 0.081541950000000, 0.929800560000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.101617255000000, 0.905323560000000, 0.179791325000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.601617255000000, 0.905323560000000, 0.179791325000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.101617255000000, 0.905323560000000, 0.679791325000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.601617255000000, 0.905323560000000, 0.679791325000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.398382700000000, 0.405323530000000, 0.320208665000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.898382700000000, 0.405323530000000, 0.320208665000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.398382700000000, 0.405323530000000, 0.820208665000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.898382700000000, 0.405323530000000, 0.820208665000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.351614760000000, 0.581541860000000, 0.070199470000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.851614760000000, 0.581541860000000, 0.070199470000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.351614760000000, 0.581541860000000, 0.570199470000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.851614760000000, 0.581541860000000, 0.570199470000000 ] mass: 1.007940 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.219538075000000, 0.469949220000000, 0.094634155000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.719538075000000, 0.469949220000000, 0.094634155000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.219538075000000, 0.469949220000000, 0.594634155000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.719538075000000, 0.469949220000000, 0.594634155000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.030461235000000, 0.516920420000000, 0.344640810000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.530461235000000, 0.516920420000000, 0.344640810000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.030461235000000, 0.516920420000000, 0.844640810000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.530461235000000, 0.516920420000000, 0.844640810000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.469538745000000, 0.016920370000000, 0.155359135000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.969538745000000, 0.016920370000000, 0.155359135000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.469538745000000, 0.016920370000000, 0.655359135000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.969538745000000, 0.016920370000000, 0.655359135000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.280461940000000, 0.969949260000000, 0.405365830000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.780461940000000, 0.969949260000000, 0.405365830000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.280461940000000, 0.969949260000000, 0.905365830000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.780461940000000, 0.969949260000000, 0.905365830000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.069006245000000, 0.161085820000000, 0.445393150000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.569006245000000, 0.161085820000000, 0.445393150000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.069006245000000, 0.161085820000000, 0.945393150000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.569006245000000, 0.161085820000000, 0.945393150000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.180992140000000, 0.825779600000000, 0.195393050000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.680992140000000, 0.825779600000000, 0.195393050000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.180992140000000, 0.825779600000000, 0.695393050000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.680992140000000, 0.825779600000000, 0.695393050000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.319007905000000, 0.325779510000000, 0.304606955000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.819007905000000, 0.325779510000000, 0.304606955000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.319007905000000, 0.325779510000000, 0.804606955000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.819007905000000, 0.325779510000000, 0.804606955000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.430993730000000, 0.661085920000000, 0.054606885000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.930993730000000, 0.661085920000000, 0.054606885000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.430993730000000, 0.661085920000000, 0.554606885000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.930993730000000, 0.661085920000000, 0.554606885000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Zn) - [ 1.887070000000000, 0.035584800000000, -0.050275490000000 ] - [ -0.031518770000000, 1.997139130000000, 0.222543900000000 ] - [ 0.068259160000000, 0.139005440000000, 1.864522270000000 ]- # 2 (Zn) - [ 1.887208230000000, 0.036606450000000, 0.050413300000000 ] - [ -0.029918080000000, 1.997108260000000, -0.222757460000000 ] - [ -0.068123750000000, -0.138746710000000, 1.864445350000000 ]- # 3 (Zn) - [ 1.887208217727478, -0.036606469917700, 0.050413258481488 ] - [ 0.029918100689692, 1.997108273227654, 0.222757451668449 ] - [ -0.068123724747967, 0.138746696228770, 1.864445349044868 ]- # 4 (Zn) - [ 1.887069987618851, -0.035584820824279, -0.050275449031590 ] - [ 0.031518789756268, 1.997139141429702, -0.222543889817695 ] - [ 0.068259134166339, -0.139005428509691, 1.864522270951446 ]- # 5 (H) - [ 0.395402870000000, -0.266534470000000, 0.445840680000000 ] - [ -0.214092260000000, 0.509427220000000, -0.595370740000000 ] - [ 0.405509950000000, -0.607053510000000, 1.145344440000000 ]- # 6 (H) - [ 0.401627800000000, -0.270967210000000, -0.451269620000000 ] - [ -0.218412100000000, 0.509412050000000, 0.593801750000000 ] - [ -0.410923890000000, 0.605128050000000, 1.139149620000000 ]- # 7 (H) - [ 0.401627809369424, 0.270967186113208, -0.451269508098424 ] - [ 0.218412122724976, 0.509412039748371, -0.593801671476224 ] - [ -0.410924003166751, -0.605128120638109, 1.139149620882205 ]- # 8 (H) - [ 0.395402879354484, 0.266534452755726, 0.445840571609095 ] - [ 0.214092278098450, 0.509427211527742, 0.595370653523596 ] - [ 0.405510059761159, 0.607053590637303, 1.145344439117774 ]- # 9 (H) - [ 1.068850340000000, -0.718440450000000, -0.239163500000000 ] - [ -0.672176700000000, 0.715314040000000, 0.153490260000000 ] - [ -0.109268410000000, 0.050857490000000, 0.227931500000000 ]- # 10 (H) - [ 1.066199890000000, -0.718020290000000, 0.245241290000000 ] - [ -0.671007980000000, 0.715302900000000, -0.158366450000000 ] - [ 0.115318670000000, -0.056045260000000, 0.230487670000000 ]- # 11 (H) - [ 1.066199897740690, 0.718020357125727, 0.245241265744954 ] - [ 0.671007914663132, 0.715302893239585, 0.158366408334843 ] - [ 0.115318674472464, 0.056045277145218, 0.230487669019725 ]- # 12 (H) - [ 1.068850347601474, 0.718440513403794, -0.239163466489296 ] - [ 0.672176635766137, 0.715314031423950, -0.153490212576891 ] - [ -0.109268425194483, -0.050857514475614, 0.227931500974576 ]- # 13 (O) - [ -1.551076920000000, 0.006306100000000, -0.163037450000000 ] - [ -0.031034810000000, -1.542300980000000, 0.030016250000000 ] - [ -0.158337480000000, 0.008581090000000, -1.820235970000000 ]- # 14 (O) - [ -1.553379650000000, 0.006403150000000, 0.165032980000000 ] - [ -0.030821340000000, -1.542320260000000, -0.030239200000000 ] - [ 0.160286530000000, -0.008587100000000, -1.817880070000000 ]- # 15 (O) - [ -1.553379656886178, -0.006403150613861, 0.165032974353748 ] - [ 0.030821340899984, -1.542320252911690, 0.030239171603293 ] - [ 0.160286531311038, 0.008587127293261, -1.817880070202132 ]- # 16 (O) - [ -1.551076926907873, -0.006306103042738, -0.163037444484925 ] - [ 0.031034812733464, -1.542300973292363, -0.030016218055835 ] - 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