# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eabfd442-c70c-4b05-8616-c6f828298f71/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 Na2PHO3 / P2_1/c (14) / materials id 556699](https://mdr.nims.go.jp/datasets/aef3b474-33d2-44e8-8df8-d24cd4bbeb1c) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.024552970000000, 0.000000000000000, 0.002814300000000 ] # a - [ 0.000000000000000, 6.963540700000000, 0.000000000000000 ] # b - 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symbol: O # 103 coordinates: [ 0.164248405000000, 0.905728505000000, 0.574685160000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.664248405000000, 0.905728505000000, 0.574685160000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.256655150000000, 0.407282770000000, 0.902229680000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.756655150000000, 0.407282770000000, 0.902229680000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.256655150000000, 0.907282770000000, 0.902229680000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.756655150000000, 0.907282770000000, 0.902229680000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.243344850000000, 0.092717230000000, 0.097770320000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.743344850000000, 0.092717230000000, 0.097770320000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.243344850000000, 0.592717230000000, 0.097770320000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.743344850000000, 0.592717230000000, 0.097770320000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Na) - [ 1.092995500000000, 0.095454020000000, -0.092714690000000 ] - [ 0.010859240000000, 1.058386030000000, -0.024977080000000 ] - [ -0.014989350000000, 0.064718920000000, 1.177258820000000 ]- # 2 (Na) - [ 1.092995500000000, -0.095454020000000, -0.092714690000000 ] - [ -0.010859240000000, 1.058386030000000, 0.024977080000000 ] - [ -0.014989350000000, -0.064718920000000, 1.177258820000000 ]- # 3 (Na) - [ 1.065825990000000, -0.023181710000000, 0.062852260000000 ] - [ -0.000306200000000, 1.086133830000000, -0.007392230000000 ] - [ 0.016960390000000, 0.035520230000000, 1.046253870000000 ]- # 4 (Na) - [ 1.065825990000000, 0.023181710000000, 0.062852260000000 ] - [ 0.000306200000000, 1.086133830000000, 0.007392230000000 ] - [ 0.016960390000000, -0.035520230000000, 1.046253870000000 ]- # 5 (Na) - [ 1.092995500000000, 0.095454020000000, -0.092714690000000 ] - [ 0.010859240000000, 1.058386030000000, -0.024977080000000 ] - [ -0.014989350000000, 0.064718920000000, 1.177258820000000 ]- # 6 (Na) - [ 1.065825990000000, -0.023181710000000, 0.062852260000000 ] - [ -0.000306200000000, 1.086133830000000, -0.007392230000000 ] - [ 0.016960390000000, 0.035520230000000, 1.046253870000000 ]- # 7 (Na) - [ 1.065825990000000, 0.023181710000000, 0.062852260000000 ] - [ 0.000306200000000, 1.086133830000000, 0.007392230000000 ] - [ 0.016960390000000, -0.035520230000000, 1.046253870000000 ]- # 8 (Na) - [ 1.092995500000000, -0.095454020000000, -0.092714690000000 ] - [ -0.010859240000000, 1.058386030000000, 0.024977080000000 ] - [ -0.014989350000000, -0.064718920000000, 1.177258820000000 ]- # 9 (P) - [ 2.488981660000000, -0.386945500000000, -0.000986480000000 ] - [ -0.435119130000000, 2.242155560000000, -0.084242300000000 ] - [ 0.025730260000000, -0.075310120000000, 2.741801300000000 ]- # 10 (P) - [ 2.488981660000000, 0.386945500000000, -0.000986480000000 ] - [ 0.435119130000000, 2.242155560000000, 0.084242300000000 ] - [ 0.025730260000000, 0.075310120000000, 2.741801300000000 ]- # 11 (P) - [ 2.488981660000000, -0.386945500000000, -0.000986480000000 ] - [ -0.435119130000000, 2.242155560000000, -0.084242300000000 ] - [ 0.025730260000000, -0.075310120000000, 2.741801300000000 ]- # 12 (P) - [ 2.488981660000000, 0.386945500000000, -0.000986480000000 ] - [ 0.435119130000000, 2.242155560000000, 0.084242300000000 ] - [ 0.025730260000000, 0.075310120000000, 2.741801300000000 ]- # 13 (H) - [ -0.266837990000000, -0.132823200000000, -0.018366400000000 ] - [ -0.136822840000000, -0.390989380000000, -0.020280230000000 ] - [ -0.024150800000000, -0.012880180000000, -0.165670260000000 ]- # 14 (H) - [ -0.266837990000000, 0.132823200000000, -0.018366400000000 ] - [ 0.136822840000000, -0.390989380000000, 0.020280230000000 ] - [ -0.024150800000000, 0.012880180000000, -0.165670260000000 ]- # 15 (H) - [ -0.266837990000000, 0.132823200000000, -0.018366400000000 ] - [ 0.136822840000000, -0.390989380000000, 0.020280230000000 ] - [ -0.024150800000000, 0.012880180000000, -0.165670260000000 ]- # 16 (H) - [ -0.266837990000000, -0.132823200000000, -0.018366400000000 ] - [ -0.136822840000000, -0.390989380000000, -0.020280230000000 ] - [ -0.024150800000000, -0.012880180000000, -0.165670260000000 ]- # 17 (O) - [ -1.217909480000000, 0.250822140000000, -0.259669280000000 ] - [ 0.239307250000000, -1.567297750000000, 0.531117850000000 ] - [ -0.230291120000000, 0.455671610000000, -1.676545200000000 ]- # 18 (O) - [ -1.168290940000000, -0.066579810000000, 0.168923060000000 ] - [ -0.055765780000000, -1.262307150000000, 0.329195710000000 ] - [ 0.125602490000000, 0.325560540000000, -1.979001250000000 ]- # 19 (O) - [ -1.217909480000000, -0.250822140000000, -0.259669280000000 ] - [ -0.239307250000000, -1.567297750000000, -0.531117850000000 ] - [ -0.230291120000000, -0.455671610000000, -1.676545200000000 ]- # 20 (O) - [ -1.168290940000000, 0.066579810000000, 0.168923060000000 ] - [ 0.055765780000000, -1.262307150000000, -0.329195710000000 ] - [ 0.125602490000000, -0.325560540000000, -1.979001250000000 ]- # 21 (O) - [ -1.994764760000000, 0.191915040000000, 0.139961540000000 ] - [ 0.250310110000000, -1.166081140000000, 0.000950190000000 ] - [ 0.101138140000000, -0.013913400000000, -1.144097280000000 ]- # 22 (O) - [ -1.168290940000000, -0.066579810000000, 0.168923060000000 ] - [ -0.055765780000000, -1.262307150000000, 0.329195710000000 ] - [ 0.125602490000000, 0.325560540000000, -1.979001250000000 ]- # 23 (O) - [ -1.217909480000000, 0.250822140000000, -0.259669280000000 ] - [ 0.239307250000000, -1.567297750000000, 0.531117850000000 ] - [ -0.230291120000000, 0.455671610000000, -1.676545200000000 ]- # 24 (O) - [ -1.994764760000000, 0.191915040000000, 0.139961540000000 ] - [ 0.250310110000000, -1.166081140000000, 0.000950190000000 ] - [ 0.101138140000000, -0.013913400000000, -1.144097280000000 ]- # 25 (O) - [ -1.217909480000000, -0.250822140000000, -0.259669280000000 ] - [ -0.239307250000000, -1.567297750000000, -0.531117850000000 ] - [ -0.230291120000000, -0.455671610000000, -1.676545200000000 ]- # 26 (O) - [ -1.168290940000000, 0.066579810000000, 0.168923060000000 ] - [ 0.055765780000000, -1.262307150000000, -0.329195710000000 ] - [ 0.125602490000000, -0.325560540000000, -1.979001250000000 ]- # 27 (O) - [ -1.994764760000000, -0.191915040000000, 0.139961540000000 ] - [ -0.250310110000000, -1.166081140000000, -0.000950190000000 ] - [ 0.101138140000000, 0.013913400000000, -1.144097280000000 ]- # 28 (O) - [ -1.994764760000000, -0.191915040000000, 0.139961540000000 ] - [ -0.250310110000000, -1.166081140000000, -0.000950190000000 ] - [ 0.101138140000000, 0.013913400000000, -1.144097280000000 ]dielectric_constant: - [ 2.453248200000000, 0.000000000000000, 0.006091830000000 ] - [ 0.000000000000000, 2.469866020000000, 0.000000000000000 ] - [ 0.006090740000000, 0.000000000000000, 2.452161510000000 ]displacements:- atom: 1 displacement: [ 0.0099999984313869, 0.0000000000000000, 0.0000056010944165 ] forces: - [ -0.0254392900000000, -0.0056956600000000, 0.0036309900000000 ] - 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