# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a43a57c1-5faf-4d2c-ac7f-663915211c9b/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 Na6MgO4 / P6_3mc (186) / materials id 753816](https://mdr.nims.go.jp/datasets/7ace1b0c-8268-49ed-8626-3a317395c7c0) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.587912970000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.793956480000000, 6.571325390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.856630730000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.140315750000000, 0.859684250000000, 0.612734790000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.462326460000000, 0.924652930000000, 0.288220300000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.719368480000000, 0.859684250000000, 0.612734790000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.075347070000000, 0.537673540000000, 0.288220300000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.462326460000000, 0.537673540000000, 0.288220300000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.859684250000000, 0.719368480000000, 0.112734790000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.140315750000000, 0.280631520000000, 0.612734790000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.537673540000000, 0.462326460000000, 0.788220300000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.924652930000000, 0.462326460000000, 0.788220300000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.280631520000000, 0.140315750000000, 0.112734790000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.537673540000000, 0.075347070000000, 0.788220300000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.859684250000000, 0.140315750000000, 0.112734790000000 ] mass: 22.989769 - symbol: Mg # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.891190050000000 ] mass: 24.305000 - symbol: Mg # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.391190050000000 ] mass: 24.305000 - symbol: O # 15 coordinates: [ 0.190442110000000, 0.809557890000000, 0.002726390000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.557012100000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.619115780000000, 0.809557890000000, 0.002726390000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.190442110000000, 0.380884220000000, 0.002726390000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.809557890000000, 0.619115780000000, 0.502726390000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.057012100000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.380884220000000, 0.190442110000000, 0.502726390000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.809557890000000, 0.190442110000000, 0.502726390000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.131788543694907, 0.076088151121224, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.152176302442999, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.170746636778310 ] # c*unit_cell: lattice: - [ 7.587912970000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.793956480000000, 6.571325390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.856630730000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.140315750000000, 0.859684250000000, 0.612734790000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.462326460000000, 0.924652930000000, 0.288220300000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.719368480000000, 0.859684250000000, 0.612734790000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.075347070000000, 0.537673540000000, 0.288220300000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.462326460000000, 0.537673540000000, 0.288220300000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.859684250000000, 0.719368480000000, 0.112734790000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.140315750000000, 0.280631520000000, 0.612734790000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.537673540000000, 0.462326460000000, 0.788220300000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.924652930000000, 0.462326460000000, 0.788220300000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.280631520000000, 0.140315750000000, 0.112734790000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.537673540000000, 0.075347070000000, 0.788220300000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.859684250000000, 0.140315750000000, 0.112734790000000 ] mass: 22.989769 reduced_to: 12 - symbol: Mg # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.891190050000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.391190050000000 ] mass: 24.305000 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.190442110000000, 0.809557890000000, 0.002726390000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.557012100000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.619115780000000, 0.809557890000000, 0.002726390000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.190442110000000, 0.380884220000000, 0.002726390000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.809557890000000, 0.619115780000000, 0.502726390000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.057012100000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.380884220000000, 0.190442110000000, 0.502726390000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.809557890000000, 0.190442110000000, 0.502726390000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 7.587912970000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.793956480000000, 6.571325390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.713261460000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.140315750000000, 0.859684250000000, 0.306367395000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.140315750000000, 0.859684250000000, 0.806367395000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.462326460000000, 0.924652930000000, 0.144110150000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.462326460000000, 0.924652930000000, 0.644110150000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.719368480000000, 0.859684250000000, 0.306367395000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.719368480000000, 0.859684250000000, 0.806367395000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.075347070000000, 0.537673540000000, 0.144110150000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.075347070000000, 0.537673540000000, 0.644110150000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.462326460000000, 0.537673540000000, 0.144110150000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.462326460000000, 0.537673540000000, 0.644110150000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.859684250000000, 0.719368480000000, 0.056367395000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.859684250000000, 0.719368480000000, 0.556367395000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.140315750000000, 0.280631520000000, 0.306367395000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.140315750000000, 0.280631520000000, 0.806367395000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.537673540000000, 0.462326460000000, 0.394110150000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.537673540000000, 0.462326460000000, 0.894110150000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.924652930000000, 0.462326460000000, 0.394110150000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.924652930000000, 0.462326460000000, 0.894110150000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.280631520000000, 0.140315750000000, 0.056367395000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.280631520000000, 0.140315750000000, 0.556367395000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.537673540000000, 0.075347070000000, 0.394110150000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.537673540000000, 0.075347070000000, 0.894110150000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.859684250000000, 0.140315750000000, 0.056367395000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.859684250000000, 0.140315750000000, 0.556367395000000 ] mass: 22.989769 reduced_to: 23 - symbol: Mg # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.445595025000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.945595025000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.195595025000000 ] mass: 24.305000 reduced_to: 27 - symbol: Mg # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.695595025000000 ] mass: 24.305000 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.190442110000000, 0.809557890000000, 0.001363195000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.190442110000000, 0.809557890000000, 0.501363195000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.278506050000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.778506050000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.619115780000000, 0.809557890000000, 0.001363195000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.619115780000000, 0.809557890000000, 0.501363195000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.190442110000000, 0.380884220000000, 0.001363195000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.190442110000000, 0.380884220000000, 0.501363195000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.809557890000000, 0.619115780000000, 0.251363195000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.809557890000000, 0.619115780000000, 0.751363195000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.028506050000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.528506050000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.380884220000000, 0.190442110000000, 0.251363195000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.380884220000000, 0.190442110000000, 0.751363195000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.809557890000000, 0.190442110000000, 0.251363195000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.809557890000000, 0.190442110000000, 0.751363195000000 ] mass: 15.999400 reduced_to: 43born_effective_charge:- # 1 (Na) - [ 0.954381290000000, 0.011634620000000, 0.005545010000000 ] - [ 0.011634620000000, 0.967815800000000, -0.003201410000000 ] - [ 0.018614550000000, -0.010747110000000, 0.948288110000000 ]- # 2 (Na) - [ 0.861699720000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.049615090000000, 0.041328720000000 ] - [ -0.000000000000000, 0.058152800000000, 0.981095180000000 ]- # 3 (Na) - [ 0.954381296016622, -0.011634623460506, -0.005545007382704 ] - [ -0.011634623486890, 0.967815793983379, -0.003201414524852 ] - [ -0.018614545294808, -0.010747118177958, 0.948288110000000 ]- # 4 (Na) - [ 1.002636247500000, 0.081369742151882, -0.035791721405603 ] - [ 0.081369742029670, 0.908678562500000, -0.020664359972767 ] - [ -0.050361802129747, -0.029076400038319, 0.981095180000000 ]- # 5 (Na) - [ 1.002636247500000, -0.081369741937410, 0.035791721405603 ] - [ -0.081369742244142, 0.908678562500000, -0.020664360027233 ] - [ 0.050361802129747, -0.029076399961681, 0.981095180000000 ]- # 6 (Na) - [ 0.974533048983379, 0.000000003495627, 0.000000002617296 ] - [ 0.000000003451769, 0.947664041016622, -0.006402824524852 ] - [ 0.000000004705192, -0.021494228177958, 0.948288110000000 ]- # 7 (Na) - [ 0.974533048983379, 0.000000003495627, -0.000000002617296 ] - [ 0.000000003451769, 0.947664041016622, 0.006402824524852 ] - [ -0.000000004705192, 0.021494228177958, 0.948288110000000 ]- # 8 (Na) - [ 1.002636247500000, -0.081369741937410, -0.035791721405603 ] - [ -0.081369742244142, 0.908678562500000, 0.020664360027233 ] - [ -0.050361802129747, 0.029076399961681, 0.981095180000000 ]- # 9 (Na) - [ 1.002636247500000, 0.081369742151882, 0.035791721405603 ] - [ 0.081369742029670, 0.908678562500000, 0.020664359972767 ] - [ 0.050361802129747, 0.029076400038319, 0.981095180000000 ]- # 10 (Na) - [ 0.954381296016622, -0.011634623460506, 0.005545007382704 ] - [ -0.011634623486890, 0.967815793983379, 0.003201414524852 ] - [ 0.018614545294808, 0.010747118177958, 0.948288110000000 ]- # 11 (Na) - [ 0.861699720000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.049615090000000, -0.041328720000000 ] - [ 0.000000000000000, -0.058152800000000, 0.981095180000000 ]- # 12 (Na) - [ 0.954381290000000, 0.011634620000000, -0.005545010000000 ] - [ 0.011634620000000, 0.967815800000000, 0.003201410000000 ] - [ -0.018614550000000, 0.010747110000000, 0.948288110000000 ]- # 13 (Mg) - [ 1.517747460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.517747460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.501391400000000 ]- # 14 (Mg) - [ 1.517747460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.517747460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.501391400000000 ]- # 15 (O) - [ -1.890658440000000, 0.060235560000000, 0.105564600000000 ] - [ 0.060235560000000, -1.821104410000000, -0.060947750000000 ] - [ 0.070173810000000, -0.040514870000000, -1.744606860000000 ]- # 16 (O) - [ -1.700371030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.700371030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.055720690000000 ]- # 17 (O) - [ -1.890658442671182, -0.060235558389494, -0.105564599704019 ] - [ -0.060235558526090, -1.821104407328818, -0.060947750352011 ] - [ -0.070173811717156, -0.040514867132586, -1.744606860000000 ]- # 18 (O) - [ -1.786327392328818, -0.000000001428675, -0.000000000295981 ] - [ -0.000000001655740, -1.925435457671182, 0.121895500352011 ] - [ 0.000000001717156, 0.081029737132586, -1.744606860000000 ]- # 19 (O) - [ -1.786327392328818, -0.000000001428675, 0.000000000295981 ] - [ -0.000000001655740, -1.925435457671182, -0.121895500352011 ] - [ -0.000000001717156, -0.081029737132586, -1.744606860000000 ]- # 20 (O) - [ -1.700371030000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.700371030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.055720690000000 ]- # 21 (O) - [ -1.890658442671182, -0.060235558389494, 0.105564599704019 ] - [ -0.060235558526090, -1.821104407328818, 0.060947750352011 ] - [ 0.070173811717156, 0.040514867132586, -1.744606860000000 ]- # 22 (O) - [ -1.890658440000000, 0.060235560000000, -0.105564600000000 ] - [ 0.060235560000000, -1.821104410000000, 0.060947750000000 ] - [ -0.070173810000000, 0.040514870000000, -1.744606860000000 ]dielectric_constant: - [ 3.158346690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.158346690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.141121660000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0345866300000000, -0.0085410700000000, -0.0057407000000000 ] - [ -0.0000100300000000, 0.0000098900000000, -0.0001109600000000 ] - [ 0.0045595300000000, 0.0015757600000000, -0.0054100000000000 ] - [ 0.0002258200000000, -0.0000735900000000, 0.0001940000000000 ] - [ 0.0078930200000000, 0.0004934900000000, -0.0000996900000000 ] - [ -0.0000250100000000, 0.0000117800000000, -0.0001915200000000 ] - [ -0.0018442800000000, -0.0019952600000000, -0.0015799000000000 ] - [ 0.0000923200000000, -0.0000488500000000, 0.0001023800000000 ] - [ 0.0011467300000000, 0.0000721800000000, -0.0001561100000000 ] - [ -0.0000313400000000, 0.0001195600000000, -0.0000134300000000 ] - [ 0.0003412400000000, 0.0006247800000000, 0.0019722200000000 ] - [ 0.0002137200000000, 0.0007041300000000, -0.0026088100000000 ] - [ 0.0005967800000000, -0.0047285100000000, -0.0000945400000000 ] - [ -0.0000262000000000, -0.0000052200000000, -0.0002045300000000 ] - [ 0.0012090600000000, 0.0007866400000000, -0.0000358000000000 ] - [ 0.0001022400000000, 0.0000134500000000, 0.0001601100000000 ] - [ -0.0026685200000000, 0.0006770900000000, -0.0003451200000000 ] - [ -0.0001172200000000, -0.0000690000000000, 0.0001529200000000 ] - [ -0.0007042200000000, -0.0001862500000000, -0.0000412600000000 ] - [ -0.0007046900000000, -0.0000390800000000, -0.0003425100000000 ] - [ 0.0062914600000000, 0.0057001300000000, 0.0040470500000000 ] - [ 0.0000629800000000, 0.0000784900000000, 0.0000671000000000 ] - [ 0.0002498000000000, -0.0002408800000000, 0.0001419900000000 ] - [ 0.0002490500000000, -0.0002407300000000, -0.0005360200000000 ] - [ 0.0056429900000000, -0.0041824200000000, 0.0077661600000000 ] - [ 0.0002143400000000, 0.0000217400000000, 0.0000542100000000 ] - [ 0.0010874000000000, 0.0025848600000000, 0.0008787100000000 ] - [ 0.0000067100000000, -0.0000412900000000, 0.0004637500000000 ] - [ 0.0014835400000000, -0.0001880900000000, 0.0006308100000000 ] - [ 0.0054866800000000, -0.0003122600000000, 0.0001823900000000 ] - [ -0.0015111400000000, 0.0031110500000000, 0.0007695800000000 ] - [ -0.0001439600000000, -0.0000388200000000, 0.0003024600000000 ] - [ -0.0012788800000000, -0.0003598300000000, -0.0001009100000000 ] - [ -0.0027325900000000, -0.0005647500000000, -0.0001279100000000 ] - 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