# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/53dbbb44-8f0e-4d68-950c-9261228269f3/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 Na6PbO5 / I4mm (107) / materials id 563025](https://mdr.nims.go.jp/datasets/b2f193f4-af90-44b1-afdd-5f550c37847f) ## 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: "I4mm" number: 107 Hall_symbol: "I 4 -2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -3.868423235000000, 3.868423235000000, 2.775544770000000 ] # a - [ 3.868423235000000, -3.868423235000000, 2.775544770000000 ] # b - [ 3.868423235000000, 3.868423235000000, -2.775544770000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.793704350000000, 0.793704350000000, 0.396744500000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.396959850000000, 0.793704350000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.793704350000000, 0.396959850000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.196003360000000, 0.696003360000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.396959850000000, 0.396959850000000, 0.603255500000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.696003360000000, 0.196003360000000, 0.500000000000000 ] mass: 22.989769 - symbol: Pb # 7 coordinates: [ 0.037524910000000, 0.037524910000000, 0.000000000000000 ] mass: 207.200000 - symbol: O # 8 coordinates: [ 0.207261070000000, 0.934953590000000, 0.272307480000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.419325620000000, 0.419325620000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.934953590000000, 0.662646110000000, 0.727692520000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.662646110000000, 0.934953590000000, 0.727692520000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.934953590000000, 0.207261070000000, 0.272307480000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.129251627763010, 0.180144815318544 ] # a* - [ 0.129251627763010, 0.000000000000000, 0.180144815318544 ] # b* - [ 0.129251627763010, 0.129251627763010, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.736846470000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.736846470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.551089540000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.698372250000000, 0.698372250000000, 0.095332100000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.698372250000000, 0.301627750000000, 0.095332100000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.801627750000000, 0.198372250000000, 0.595332100000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.696003360000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.801627750000000, 0.801627750000000, 0.595332100000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.196003360000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.198372250000000, 0.198372250000000, 0.595332100000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.198372250000000, 0.801627750000000, 0.595332100000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.301627750000000, 0.698372250000000, 0.095332100000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.196003360000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 11 coordinates: [ 0.301627750000000, 0.301627750000000, 0.095332100000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.696003360000000 ] mass: 22.989769 reduced_to: 6 - symbol: Pb # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.537524910000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.037524910000000 ] mass: 207.200000 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.272307480000000, 0.934953590000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.919325620000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.227692520000000, 0.500000000000000, 0.434953590000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.727692520000000, 0.934953590000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.772307480000000, 0.500000000000000, 0.434953590000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.772307480000000, 0.434953590000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.419325620000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 22 coordinates: [ 0.727692520000000, 0.000000000000000, 0.934953590000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.227692520000000, 0.434953590000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 24 coordinates: [ 0.272307480000000, 0.000000000000000, 0.934953590000000 ] mass: 15.999400 reduced_to: 19supercell: lattice: - [ 7.736846470000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.736846470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.102179080000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.698372250000000, 0.698372250000000, 0.047666050000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.698372250000000, 0.698372250000000, 0.547666050000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.698372250000000, 0.301627750000000, 0.047666050000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.698372250000000, 0.301627750000000, 0.547666050000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.801627750000000, 0.198372250000000, 0.297666050000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.801627750000000, 0.198372250000000, 0.797666050000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.348001680000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.848001680000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.801627750000000, 0.801627750000000, 0.297666050000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.801627750000000, 0.801627750000000, 0.797666050000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.098001680000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.598001680000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.198372250000000, 0.198372250000000, 0.297666050000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.198372250000000, 0.198372250000000, 0.797666050000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.198372250000000, 0.801627750000000, 0.297666050000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 16 coordinates: [ 0.198372250000000, 0.801627750000000, 0.797666050000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 17 coordinates: [ 0.301627750000000, 0.698372250000000, 0.047666050000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 18 coordinates: [ 0.301627750000000, 0.698372250000000, 0.547666050000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.098001680000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.598001680000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 21 coordinates: [ 0.301627750000000, 0.301627750000000, 0.047666050000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 22 coordinates: [ 0.301627750000000, 0.301627750000000, 0.547666050000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.348001680000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.848001680000000 ] mass: 22.989769 reduced_to: 11 - symbol: Pb # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.268762455000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.768762455000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.018762455000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.518762455000000 ] mass: 207.200000 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.272307480000000, 0.467476795000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.000000000000000, 0.272307480000000, 0.967476795000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.459662810000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.959662810000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.227692520000000, 0.500000000000000, 0.217476795000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.227692520000000, 0.500000000000000, 0.717476795000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.727692520000000, 0.467476795000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.727692520000000, 0.967476795000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.772307480000000, 0.500000000000000, 0.217476795000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.772307480000000, 0.500000000000000, 0.717476795000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.772307480000000, 0.217476795000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.772307480000000, 0.717476795000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.209662810000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.709662810000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 43 coordinates: [ 0.727692520000000, 0.000000000000000, 0.467476795000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 44 coordinates: [ 0.727692520000000, 0.000000000000000, 0.967476795000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 45 coordinates: [ 0.500000000000000, 0.227692520000000, 0.217476795000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.227692520000000, 0.717476795000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 47 coordinates: [ 0.272307480000000, 0.000000000000000, 0.467476795000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 48 coordinates: [ 0.272307480000000, 0.000000000000000, 0.967476795000000 ] mass: 15.999400 reduced_to: 37born_effective_charge:- # 1 (Na) - [ 0.985638890000000, 0.177300030000000, -0.125542760000000 ] - [ 0.177300030000000, 0.985638890000000, -0.125542760000000 ] - [ 0.026313160000000, 0.026313160000000, 1.048447590000000 ]- # 2 (Na) - [ 0.985638890000000, -0.177300030000000, -0.125542760000000 ] - [ -0.177300030000000, 0.985638890000000, 0.125542760000000 ] - [ 0.026313160000000, -0.026313160000000, 1.048447590000000 ]- # 3 (Na) - [ 0.985638890000000, -0.177300030000000, 0.125542760000000 ] - [ -0.177300030000000, 0.985638890000000, -0.125542760000000 ] - [ -0.026313160000000, 0.026313160000000, 1.048447590000000 ]- # 4 (Na) - [ 1.044034350000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.050500180000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.891178010000000 ]- # 5 (Na) - [ 0.985638890000000, 0.177300030000000, 0.125542760000000 ] - [ 0.177300030000000, 0.985638890000000, 0.125542760000000 ] - [ -0.026313160000000, -0.026313160000000, 1.048447590000000 ]- # 6 (Na) - [ 1.050500180000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.044034350000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.891178010000000 ]- # 7 (Pb) - [ 3.222587390000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.222587390000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.065245430000000 ]- # 8 (O) - [ -1.528007170000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.364891630000000, 0.191659500000000 ] - [ -0.000000000000000, 0.182930370000000, -1.609789200000000 ]- # 9 (O) - [ -1.473879880000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.473879880000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.602235000000000 ]- # 10 (O) - [ -2.364891630000000, -0.000000000000000, -0.191659500000000 ] - [ -0.000000000000000, -1.528007170000000, -0.000000000000000 ] - [ -0.182930370000000, -0.000000000000000, -1.609789200000000 ]- # 11 (O) - [ -1.528007170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.364891630000000, -0.191659500000000 ] - [ 0.000000000000000, -0.182930370000000, -1.609789200000000 ]- # 12 (O) - [ -2.364891630000000, -0.000000000000000, 0.191659500000000 ] - [ -0.000000000000000, -1.528007170000000, 0.000000000000000 ] - [ 0.182930370000000, 0.000000000000000, -1.609789200000000 ]dielectric_constant: - [ 3.786297190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.786297190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.665658440000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0329481700000000, 0.0002925900000000, 0.0007391500000000 ] - [ -0.0002525900000000, -0.0000205300000000, 0.0000485700000000 ] - [ -0.0017710800000000, 0.0000003100000000, 0.0000491900000000 ] - [ -0.0001562100000000, 0.0000500100000000, 0.0001393700000000 ] - [ -0.0003042100000000, 0.0001210500000000, 0.0003023900000000 ] - [ -0.0003038100000000, 0.0002404900000000, -0.0002714200000000 ] - [ 0.0002664500000000, -0.0001614800000000, 0.0003671900000000 ] - [ 0.0011704200000000, -0.0011413500000000, -0.0018460900000000 ] - [ -0.0013187200000000, 0.0005779400000000, 0.0029752300000000 ] - [ -0.0013163400000000, 0.0005775800000000, -0.0025645900000000 ] - [ 0.0066443800000000, -0.0056979000000000, 0.0022506300000000 ] - [ 0.0000490400000000, -0.0000278900000000, -0.0001020300000000 ] - [ 0.0003530500000000, 0.0002098800000000, 0.0002149400000000 ] - [ 0.0003532200000000, 0.0002109000000000, -0.0001491900000000 ] - [ 0.0008956100000000, -0.0002395000000000, 0.0002622000000000 ] - [ 0.0008927200000000, -0.0001202200000000, -0.0002986000000000 ] - [ 0.0083450200000000, 0.0000112200000000, 0.0000705300000000 ] - [ 0.0002202000000000, -0.0000491200000000, 0.0000137700000000 ] - [ 0.0014430700000000, -0.0057944600000000, -0.0013466400000000 ] - [ -0.0000162100000000, -0.0000746100000000, -0.0000231100000000 ] - [ 0.0007475900000000, 0.0004780400000000, -0.0000120400000000 ] - [ 0.0001348900000000, 0.0000864800000000, 0.0001043000000000 ] - [ -0.0000109600000000, -0.0002994200000000, -0.0002167000000000 ] - [ 0.0000853100000000, -0.0012104600000000, 0.0007840100000000 ] - [ -0.0000144300000000, 0.0052853200000000, -0.0047204900000000 ] - [ 0.0000056300000000, 0.0008752600000000, 0.0042248200000000 ] - [ 0.0052635600000000, 0.0092314700000000, -0.0008224700000000 ] - [ 0.0000398800000000, 0.0000010400000000, 0.0002569100000000 ] - [ -0.0000694000000000, -0.0001448100000000, -0.0002169600000000 ] - [ -0.0005069000000000, 0.0010496300000000, 0.0003551900000000 ] - [ 0.0002707800000000, -0.0004484800000000, 0.0000765600000000 ] - [ 0.0055967900000000, 0.0020626300000000, 0.0001729400000000 ] - [ -0.0019698500000000, -0.0004494400000000, -0.0003396900000000 ] - [ -0.0010680500000000, 0.0001230900000000, -0.0002104500000000 ] - [ -0.0001145900000000, 0.0001287800000000, -0.0002496200000000 ] - [ 0.0007052000000000, -0.0027904400000000, 0.0004388100000000 ] - [ 0.0048091200000000, 0.0000967600000000, -0.0010195600000000 ] - [ 0.0011932400000000, 0.0002878400000000, 0.0001879100000000 ] - [ 0.0025657000000000, -0.0015267200000000, 0.0021641800000000 ] - [ 0.0000235700000000, 0.0003348300000000, -0.0010189500000000 ] - [ -0.0010440500000000, -0.0016987300000000, -0.0014674100000000 ] - [ -0.0000959600000000, -0.0002672500000000, 0.0004072300000000 ] - [ 0.0005288500000000, 0.0001031400000000, -0.0000563900000000 ] - [ 0.0045377100000000, -0.0006796500000000, 0.0003964600000000 ] - [ 0.0003668300000000, 0.0006155100000000, 0.0003170000000000 ] - [ 0.0000873600000000, -0.0005909500000000, -0.0004804800000000 ] - [ -0.0005490500000000, 0.0001388800000000, 0.0000009100000000 ] - [ -0.0037645800000000, 0.0002427300000000, 0.0001125000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0328734900000000, -0.0001364200000000, -0.0005509900000000 ] - [ 0.0002450700000000, 0.0000126600000000, 0.0000411400000000 ] - [ 0.0017595400000000, 0.0000340100000000, 0.0000272400000000 ] - [ 0.0001487000000000, -0.0000409100000000, -0.0000626800000000 ] - [ 0.0003100300000000, -0.0001269000000000, -0.0002237700000000 ] - [ 0.0003102100000000, -0.0002478100000000, 0.0003481800000000 ] - [ -0.0002658600000000, 0.0001573200000000, -0.0004534400000000 ] - [ -0.0011628000000000, 0.0011348100000000, 0.0017401700000000 ] - [ 0.0013032600000000, -0.0005732000000000, -0.0029238800000000 ] - [ 0.0013056500000000, -0.0005736400000000, 0.0026423800000000 ] - [ -0.0065864100000000, 0.0056172200000000, -0.0023156400000000 ] - [ -0.0000522000000000, 0.0000295500000000, 0.0000104300000000 ] - [ -0.0003589400000000, -0.0002167800000000, -0.0001215900000000 ] - [ -0.0003584300000000, -0.0002153400000000, 0.0002383800000000 ] - [ -0.0008991200000000, 0.0002487700000000, -0.0001778600000000 ] - [ -0.0009019600000000, 0.0001273400000000, 0.0003718700000000 ] - [ -0.0084538700000000, -0.0000223500000000, 0.0000059700000000 ] - 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